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Christopher J. Cramer - Publications

Affiliations: 
Chemistry University of Minnesota, Twin Cities, Minneapolis, MN 
Area:
Theoretical Chemistry, Molecular Modeling, Computational Chemistry, Structure, Reactivity, and Mechanism
Website:
http://www.chem.umn.edu/directory/faculty.lasso?serial=404
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Year Citation  Score
2023 Sarkar A, Hermes MR, Cramer CJ, Anderson JS, Gagliardi L. Understanding Antiferromagnetic and Ligand Field Effects on Spin Crossover in a Triple-Decker Dimeric Cr(II) Complex. Journal of the American Chemical Society. 145: 22394-22402. PMID 37788432 DOI: 10.1021/jacs.3c05277  0.41
2022 Pandharkar R, Hermes MR, Cramer CJ, Gagliardi L. Localized Active Space-State Interaction: a Multireference Method for Chemical Insight. Journal of Chemical Theory and Computation. 18: 6557-6566. PMID 36257065 DOI: 10.1021/acs.jctc.2c00536  0.412
2022 Lee AL, Pandey AK, Chiniforoush S, Mandal M, Li J, Cramer CJ, Haynes CL, Pomerantz WCK. Development of a Highly Responsive Organofluorine Temperature Sensor for F Magnetic Resonance Applications. Analytical Chemistry. PMID 35191677 DOI: 10.1021/acs.analchem.1c04248  0.722
2022 Haque FM, Ishibashi JSA, Lidston CAL, Shao H, Bates FS, Chang AB, Coates GW, Cramer CJ, Dauenhauer PJ, Dichtel WR, Ellison CJ, Gormong EA, Hamachi LS, Hoye TR, Jin M, et al. Defining the Macromolecules of Tomorrow through Synergistic Sustainable Polymer Research. Chemical Reviews. PMID 35133803 DOI: 10.1021/acs.chemrev.1c00173  0.55
2021 Epifanovsky E, Gilbert ATB, Feng X, Lee J, Mao Y, Mardirossian N, Pokhilko P, White AF, Coons MP, Dempwolff AL, Gan Z, Hait D, Horn PR, Jacobson LD, Kaliman I, ... ... Cramer CJ, et al. Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package. The Journal of Chemical Physics. 155: 084801. PMID 34470363 DOI: 10.1063/5.0055522  0.702
2021 Pandharkar R, Hermes MR, Cramer CJ, Truhlar DG, Gagliardi L. Localized Active Space Pair-Density Functional Theory. Journal of Chemical Theory and Computation. PMID 33900078 DOI: 10.1021/acs.jctc.1c00067  0.58
2020 Zhu Y, Zheng J, Ye J, Cui Y, Koh K, Kovarik L, Camaioni DM, Fulton JL, Truhlar DG, Neurock M, Cramer CJ, Gutiérrez OY, Lercher JA. Copper-zirconia interfaces in UiO-66 enable selective catalytic hydrogenation of CO to methanol. Nature Communications. 11: 5849. PMID 33208734 DOI: 10.1038/s41467-020-19438-w  0.791
2020 Hackler RA, Pandharkar R, Ferrandon MS, Kim IS, Vermeulen NA, Gallington LC, Chapman KW, Farha OK, Cramer CJ, Sauer J, Gagliardi L, Martinson ABF, Delferro M. Isomerization and Selective Hydrogenation of Propyne: Screening of Metal-Organic Frameworks Modified by Atomic Layer Deposition. Journal of the American Chemical Society. PMID 33201702 DOI: 10.1021/jacs.0c08641  0.42
2020 Song H, Fischer SA, Zhang Y, Cramer CJ, Mukamel S, Govind N, Tretiak S. First Principles Non-Adiabatic Excited-State Molecular Dynamics in NWChem. Journal of Chemical Theory and Computation. PMID 32808780 DOI: 10.1021/Acs.Jctc.0C00295  0.315
2020 Mendonca ML, Ray D, Cramer CJ, Snurr RQ. Exploring the Effects of Node Topology, Connectivity, and Metal Identity on the Binding of Nerve Agents and Their Hydrolysis Products in Metal-Organic Frameworks. Acs Applied Materials & Interfaces. PMID 32627522 DOI: 10.1021/Acsami.0C08417  0.513
2020 Suh SE, Chen SJ, Mandal M, Guzei IA, Cramer CJ, Stahl SS. Site-Selective Copper-Catalyzed Azidation of Benzylic C-H Bonds. Journal of the American Chemical Society. PMID 32539355 DOI: 10.1021/Jacs.0C05362  0.77
2020 Aprà E, Bylaska EJ, de Jong WA, Govind N, Kowalski K, Straatsma TP, Valiev M, van Dam HJJ, Alexeev Y, Anchell J, Anisimov V, Aquino FW, Atta-Fynn R, Autschbach J, Bauman NP, ... ... Cramer CJ, et al. NWChem: Past, present, and future. The Journal of Chemical Physics. 152: 184102. PMID 32414274 DOI: 10.1063/5.0004997  0.785
2020 Singh SK, Cramer CJ, Gagliardi L. Correlating Electronic Structure and Magnetic Anisotropy in Actinide Complexes [An(COT)], An = U, Np, and Pu. Inorganic Chemistry. PMID 32368906 DOI: 10.1021/Acs.Inorgchem.0C00105  0.692
2020 Hu H, Chen SJ, Mandal M, Pratik SM, Buss JA, Krska SW, Cramer CJ, Stahl SS. Copper-catalysed benzylic C-H coupling with alcohols via radical relay enabled by redox buffering. Nature Catalysis. 3: 358-367. PMID 32368720 DOI: 10.1038/s41929-020-0425-1  0.758
2020 Heinen F, Engelage E, Cramer CJ, Huber SM. Hypervalent Iodine(III) Compounds as Biaxial Halogen Bond Donors. Journal of the American Chemical Society. PMID 32286829 DOI: 10.1021/Jacs.9B13309  0.583
2020 Mandal M, Cramer CJ, Truhlar DG, Sauer J, Gagliardi L. Structure and Reactivity of Single-Site Vanadium Catalysts Supported on Metal-Organic Frameworks Acs Catalysis. 10: 10051-10059. DOI: 10.1021/Acscatal.0C02300  0.59
2020 Wang X, Zhang X, Pandharkar R, Lyu J, Ray D, Yang Y, Kato S, Liu J, Wasson MC, Islamoglu T, Li Z, Hupp JT, Cramer CJ, Gagliardi L, Farha OK. Insights into the Structure–Activity Relationships in Metal–Organic Framework-Supported Nickel Catalysts for Ethylene Hydrogenation Acs Catalysis. 10: 8995-9005. DOI: 10.1021/Acscatal.0C01844  0.458
2020 Luke AM, Peterson A, Chiniforoush S, Mandal M, Popowski Y, Sajjad H, Bouchey CJ, Shopov DY, Graziano BJ, Yao LJ, Cramer CJ, Reineke TM, Tolman WB. Mechanism of Initiation Stereocontrol in Polymerization of rac-Lactide by Aluminum Complexes Supported by Indolide–Imine Ligands Macromolecules. 53: 1809-1818. DOI: 10.1021/Acs.Macromol.0C00092  0.505
2020 Pratik SM, Gagliardi L, Cramer CJ. Engineering Electrical Conductivity in Stable Zirconium-BasedPCN-222 MOFs with Permanent Mesoporosity Chemistry of Materials. 32: 6137-6149. DOI: 10.1021/Acs.Chemmater.0C01847  0.416
2019 Elwell CE, Mandal M, Bouchey CJ, Que L, Cramer CJ, Tolman WB. Carboxylate Structural Effects on the Properties and Proton-Coupled Electron Transfer Reactivity of [CuOCR] Cores. Inorganic Chemistry. PMID 31710477 DOI: 10.1021/Acs.Inorgchem.9B02293  0.793
2019 Simons MC, Vitillo JG, Babucci M, Hoffman AS, Boubnov A, Beauvais ML, Chen Z, Cramer CJ, Chapman KW, Bare SR, Gates BC, Lu CC, Gagliardi L, Bhan A. Structure, Dynamics, and Reactivity for Light Alkane Oxidation of Fe(II) Sites Situated in the Nodes of a Metal-Organic Framework. Journal of the American Chemical Society. PMID 31670511 DOI: 10.1021/Jacs.9B08686  0.487
2019 Mandal M, Elwell CE, Bouchey CJ, Zerk TJ, Tolman WB, Cramer CJ. Mechanisms for Hydrogen-Atom Abstraction by Mononuclear Copper(III) Cores: Hydrogen-Atom Transfer or Concerted Proton-Coupled Electron Transfer? Journal of the American Chemical Society. PMID 31617707 DOI: 10.1021/Jacs.9B08109  0.805
2019 Pandharkar R, Hermes MR, Cramer CJ, Gagliardi L. Spin State Ordering in Metal-Based Compounds Using the Localized Active Space Self-Consistent Field Method. The Journal of Physical Chemistry Letters. PMID 31429583 DOI: 10.1021/Acs.Jpclett.9B02077  0.481
2019 Zheng J, Ye J, Ortuño MA, Fulton JL, Gutiérrez OY, Camaioni DM, Motkuri RK, Li Z, Webber TE, Mehdi BL, Browning ND, Penn RL, Farha OK, Hupp JT, Truhlar D, ... Cramer CJ, et al. Selective Methane Oxidation to Methanol on Cu-oxo Dimers Stabilized by Zirconia Nodes of NU-1000 Metal-Organic Framework. Journal of the American Chemical Society. PMID 31117650 DOI: 10.1021/Jacs.9B02902  0.797
2019 Ghosh S, Asher JC, Gagliardi L, Cramer CJ, Govind N. A semiempirical effective Hamiltonian based approach for analyzing excited state wave functions and computing excited state absorption spectra using real-time dynamics. The Journal of Chemical Physics. 150: 104103. PMID 30876354 DOI: 10.1063/1.5061746  0.594
2019 Saxon DJ, Nasiri M, Mandal M, Maduskar S, Dauenhauer PJ, Cramer CJ, LaPointe AM, Reineke TM. Architectural control of isosorbide-based polyethers via ring-opening polymerization. Journal of the American Chemical Society. PMID 30835460 DOI: 10.1021/Jacs.9B00083  0.749
2019 Harkins RP, Cramer CJ, Gladfelter WL. Computational Thermochemistry of Mono- and Dinuclear Tin Alkyls Used in Vapor Deposition Processes. The Journal of Physical Chemistry. A. PMID 30746944 DOI: 10.1021/Acs.Jpca.8B12072  0.335
2019 Chiniforoush S, Cramer CJ. Quantum Chemical Characterization of Factors Affecting the Neutral and Radical-Cation Newman-Kwart Reactions. The Journal of Organic Chemistry. PMID 30672704 DOI: 10.1021/Acs.Joc.8B03132  0.351
2019 Gladfelter WL, Cramer CJ. Impact of dihydrogen bonding on lattice energies and sublimation enthalpies of crystalline [H2GaNH2]3, [H2BNH2]3 and [H2GeCH2]3 Rsc Advances. 9: 29448-29455. DOI: 10.1039/C9Ra07144J  0.307
2019 Gaggioli CA, Stoneburner SJ, Cramer CJ, Gagliardi L. Beyond Density Functional Theory: The Multiconfigurational Approach To Model Heterogeneous Catalysis Acs Catalysis. 9: 8481-8502. DOI: 10.1021/Acscatal.9B01775  0.512
2019 Otake K, Ye J, Mandal M, Islamoglu T, Buru CT, Hupp JT, Delferro M, Truhlar DG, Cramer CJ, Farha OK. Enhanced Activity of Heterogeneous Pd(II) Catalysts on Acid-Functionalized Metal–Organic Frameworks Acs Catalysis. 9: 5383-5390. DOI: 10.1021/Acscatal.9B01043  0.775
2019 Vitillo JG, Bhan A, Cramer CJ, Lu CC, Gagliardi L. Quantum Chemical Characterization of Structural Single Fe(II) Sites in MIL-Type Metal–Organic Frameworks for the Oxidation of Methane to Methanol and Ethane to Ethanol Acs Catalysis. 9: 2870-2879. DOI: 10.1021/Acscatal.8B04813  0.507
2019 Pratik SM, Gagliardi L, Cramer CJ. Boosting Photoelectric Conductivity in Porphyrin-Based MOFs Incorporating C60 The Journal of Physical Chemistry C. 124: 1878-1887. DOI: 10.1021/Acs.Jpcc.9B10834  0.476
2019 Momeni MR, Cramer CJ. Computational Screening of Roles of Defects and Metal Substitution on Reactivity of Different Single- vs Double-Node Metal–Organic Frameworks for Sarin Decomposition The Journal of Physical Chemistry C. 123: 15157-15165. DOI: 10.1021/Acs.Jpcc.9B03817  0.357
2019 Demir H, Stoneburner SJ, Jeong W, Ray D, Zhang X, Farha OK, Cramer CJ, Siepmann JI, Gagliardi L. Metal-Organic Frameworks with Metal Catecholates for O2/N2 Separation Journal of Physical Chemistry C. 123: 12935-12946. DOI: 10.1021/Acs.Jpcc.9B02848  0.479
2019 Wei R, Gaggioli CA, Li G, Islamoglu T, Zhang Z, Yu P, Farha OK, Cramer CJ, Gagliardi L, Yang D, Gates BC. Tuning the Properties of Zr6O8 Nodes in the Metal Organic Framework UiO-66 by Selection of Node-Bound Ligands and Linkers Chemistry of Materials. 31: 1655-1663. DOI: 10.1021/Acs.Chemmater.8B05037  0.474
2018 Islamoglu T, Ray D, Li P, Majewski MB, Akpinar I, Zhang X, Cramer CJ, Gagliardi L, Farha OK. From Transition Metals to Lanthanides to Actinides: Metal-Mediated Tuning of Electronic Properties of Isostructural Metal-Organic Frameworks. Inorganic Chemistry. PMID 30299939 DOI: 10.1021/Acs.Inorgchem.8B01748  0.471
2018 Engelage E, Schulz N, Heinen F, Huber SM, Truhlar D, Cramer C. Refined SMD Parameters for Bromine and Iodine Accurately Model Halogen-Bonding Interactions in Solution. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 30152113 DOI: 10.1002/Chem.201803652  0.675
2018 Liu J, Ye J, Li Z, Otake KI, Liao Y, Peters AW, Noh H, Truhlar DG, Gagliardi L, Cramer CJ, Farha OK, Hupp JT. Beyond the Active Site: Tuning the Activity and Selectivity of a Metal-Organic Framework-Supported Ni Catalyst for Ethylene Dimerization. Journal of the American Chemical Society. PMID 30141922 DOI: 10.1021/Jacs.8B06006  0.795
2018 Dereli B, Momeni MR, Cramer CJ. Density Functional Modeling of Ligand Effects on Electronic Structure and C-H Bond Activation Activity of Copper(III) Hydroxide Compounds. Inorganic Chemistry. PMID 30070468 DOI: 10.1021/Acs.Inorgchem.8B01530  0.816
2018 Ghosh S, Verma P, Cramer CJ, Gagliardi L, Truhlar DG. Combining Wave Function Methods with Density Functional Theory for Excited States. Chemical Reviews. PMID 30044618 DOI: 10.1021/Acs.Chemrev.8B00193  0.692
2018 Goswami S, Ray D, Otake KI, Kung CW, Garibay SJ, Islamoglu T, Atilgan A, Cui Y, Cramer CJ, Farha OK, Hupp JT. A porous, electrically conductive hexa-zirconium(iv) metal-organic framework. Chemical Science. 9: 4477-4482. PMID 29896389 DOI: 10.1039/C8Sc00961A  0.32
2018 Ott AA, Packard MH, Ortuno MA, Johnson A, Suding VP, Cramer CJ, Topczewski JJ. Evidence for a Sigmatropic and an Ionic Pathway in the Winstein Rearrangement. The Journal of Organic Chemistry. PMID 29870252 DOI: 10.1021/Acs.Joc.8B00961  0.328
2018 Momeni MR, Cramer CJ. Dual Role of Water in Heterogeneous Catalytic Hydrolysis of Sarin by Zirconium-based Metal-Organic Frameworks. Acs Applied Materials & Interfaces. PMID 29774742 DOI: 10.1021/Acsami.8B03544  0.34
2018 Macaranas JA, Luke AM, Mandal M, Neisen BD, Marell DJ, Cramer CJ, Tolman WB. Sterically Induced Ligand Framework Distortion Effects on Catalytic Cyclic Ester Polymerizations. Inorganic Chemistry. PMID 29485872 DOI: 10.1021/Acs.Inorgchem.8B00250  0.801
2018 Yang D, Ortuño MA, Bernales V, Cramer CJ, Gagliardi L, Gates BC. Structure and dynamics of Zr6O8 metal-organic framework node surfaces probed with ethanol dehydration as a catalytic test reaction. Journal of the American Chemical Society. PMID 29458253 DOI: 10.1021/Jacs.7B13330  0.474
2018 Bernales V, Ortuño MA, Truhlar DG, Cramer CJ, Gagliardi L. Computational Design of Functionalized Metal-Organic Framework Nodes for Catalysis. Acs Central Science. 4: 5-19. PMID 29392172 DOI: 10.1021/Acscentsci.7B00500  0.603
2018 Ortuño MA, Dereli B, Chiaie KRD, Biernesser AB, Qi M, Byers JA, Cramer CJ. The Role of Alkoxide Initiator, Spin State, and Oxidation State in Ring-Opening Polymerization of ε-Caprolactone Catalyzed by Iron Bis(imino)pyridine Complexes. Inorganic Chemistry. PMID 29381341 DOI: 10.1021/Acs.Inorgchem.7B02964  0.792
2018 Purvis LJ, Gu X, Ghosh S, Zhang Z, Cramer CJ, Douglas CJ. Synthesis and Characterization of Electron Deficient Asymmetrically Substituted Diarylindenotetracenes. The Journal of Organic Chemistry. PMID 29357664 DOI: 10.1021/Acs.Joc.7B02756  0.535
2018 Mandal M, Luke AM, Dereli B, Elwell CE, Reineke TM, Tolman WB, Cramer CJ. Computational Prediction and Experimental Verification of ε-Caprolactone Ring-Opening Polymerization Activity by an Aluminum Complex of an Indolide/Schiff-Base Ligand Acs Catalysis. 9: 885-889. DOI: 10.1021/Acscatal.8B04540  0.524
2018 Ye J, Cammarota RC, Xie J, Vollmer MV, Truhlar DG, Cramer CJ, Lu CC, Gagliardi L. Rationalizing the Reactivity of Bimetallic Molecular Catalysts for CO2 Hydrogenation Acs Catalysis. 8: 4955-4968. DOI: 10.1021/Acscatal.8B00803  0.795
2018 Simons MC, Ortuño MA, Bernales V, Gaggioli CA, Cramer CJ, Bhan A, Gagliardi L. C–H Bond Activation on Bimetallic Two-Atom Co-M Oxide Clusters Deposited on Zr-Based MOF Nodes: Effects of Doping at the Molecular Level Acs Catalysis. 8: 2864-2869. DOI: 10.1021/Acscatal.8B00012  0.513
2018 Ye J, Cramer CJ, Truhlar DG. Organic Linker Effect on the Growth and Diffusion of Cu Clusters in a Metal–Organic Framework The Journal of Physical Chemistry C. 122: 26987-26997. DOI: 10.1021/Acs.Jpcc.8B09178  0.786
2018 Momeni MR, Cramer CJ. Structural Characterization of Pristine and Defective [Zr12(μ3-O)8(μ3-OH)8(μ2-OH)6]18+ Double-Node Metal–Organic Framework and Predicted Applications for Single-Site Catalytic Hydrolysis of Sarin Chemistry of Materials. 30: 4432-4439. DOI: 10.1021/Acs.Chemmater.8B01913  0.336
2018 Ye J, Gagliardi L, Cramer CJ, Truhlar DG. Computational screening of MOF-supported transition metal catalysts for activity and selectivity in ethylene dimerization Journal of Catalysis. 360: 160-167. DOI: 10.1016/J.Jcat.2017.12.007  0.794
2017 Cramer CJ, Dereli B, Ortuño M. Accurate Ionization Energies for Mononuclear Copper Complexes Remain A Challenge for Density Functional Theory. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 29247484 DOI: 10.1002/Cphc.201701334  0.807
2017 Momeni MR, Pahls DR, Yang D, Wang TC, Farha OK, Hupp JT, Cramer CJ, Gagliardi L, Gates BC. Correction to "Metal-Organic Framework Nodes as Nearly Ideal Supports for Molecular Catalysts: NU-1000- and UiO-66-Supported Iridium Complexes". Journal of the American Chemical Society. PMID 29215280 DOI: 10.1021/Jacs.7B02871  0.472
2017 Kim IS, Li Z, Zheng J, Platero-Prats AE, Mavrandonakis A, Pellizzeri S, Ferrandon M, Vjunov A, Gallington LC, Webber T, Vermeulen NA, Penn RL, Getman RB, Cramer CJ, Chapman KW, et al. Sinter-Resistant Platinum Catalyst Supported by Metal-Organic Framework. Angewandte Chemie (International Ed. in English). PMID 29205697 DOI: 10.1002/Anie.201708092  0.336
2017 Que L, Klein JEMN, Draksharapu A, Shokri A, Cramer CJ. On the Lewis Acidity of the Oxoiron(IV) Unit in a Tetramethylcyclam Complex. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 29205555 DOI: 10.1002/Chem.201704977  0.311
2017 Stasiw DE, Luke AM, Rosen T, League AB, Mandal M, Neisen BD, Cramer CJ, Kol M, Tolman WB. Mechanism of the Polymerization of rac-Lactide by Fast Zinc Alkoxide Catalysts. Inorganic Chemistry. PMID 29116765 DOI: 10.1021/Acs.Inorgchem.7B02544  0.798
2017 Fieser ME, Sanford MJ, Mitchell LA, Dunbar CR, Mandal M, Van Zee NJ, Urness DM, Cramer CJ, Coates GW, Tolman WB. Mechanistic Insights into the Alternating Copolymerization of Epoxides and Cyclic Anhydrides Using a (Salph)AlCl and Iminium Salt Catalytic System. Journal of the American Chemical Society. PMID 28984455 DOI: 10.1021/Jacs.7B09079  0.802
2017 Bowman DN, Asher JC, Fischer SA, Cramer CJ, Govind N. Excited-state absorption in tetrapyridyl porphyrins: comparing real-time and quadratic-response time-dependent density functional theory. Physical Chemistry Chemical Physics : Pccp. PMID 28975162 DOI: 10.1039/C7Cp04567K  0.341
2017 Delle Chiaie KR, Biernesser AB, Ortuño MA, Dereli B, Iovan DA, Wilding MJT, Li B, Cramer CJ, Byers JA. The role of ligand redox non-innocence in ring-opening polymerization reactions catalysed by bis(imino)pyridine iron alkoxide complexes. Dalton Transactions (Cambridge, England : 2003). 46: 12971-12980. PMID 28932853 DOI: 10.1039/C7Dt03067C  0.305
2017 Ching WM, Zhou A, Klein JEMN, Fan R, Knizia G, Cramer CJ, Guo Y, Que L. Characterization of the Fleeting Hydroxoiron(III) Complex of the Pentadentate TMC-py Ligand. Inorganic Chemistry. PMID 28858496 DOI: 10.1021/Acs.Inorgchem.7B01459  0.352
2017 Ghosh S, Andersen A, Gagliardi L, Cramer CJ, Govind N. Modeling Optical Spectra of Large Organic Systems using Real-Time Propagation of Semiempirical Effective Hamiltonians. Journal of Chemical Theory and Computation. PMID 28813603 DOI: 10.1021/Acs.Jctc.7B00618  0.61
2017 Pahls DR, Ortuño MA, Winegar PH, Cramer CJ, Gagliardi L. Computational Screening of Bimetal-Functionalized Zr6O8 MOF Nodes for Methane C-H Bond Activation. Inorganic Chemistry. PMID 28742330 DOI: 10.1021/Acs.Inorgchem.7B01334  0.501
2017 Ortuño MA, Cramer CJ. Multireference Electronic Structures of Fe-Pyridine(diimine) Complexes over Multiple Oxidation States. The Journal of Physical Chemistry. A. PMID 28703600 DOI: 10.1021/Acs.Jpca.7B06032  0.363
2017 Platero-Prats AE, League AB, Bernales V, Ye J, Gallington LC, Vjunov A, Schweitzer NM, Li Z, Zheng J, Mehdi BL, Stevens AJ, Dohnalkova A, Balasubramanian M, Farha OK, Hupp JT, ... ... Cramer CJ, et al. Bridging Zirconia Nodes within a Metal-Organic Framework via Catalytic Ni-hydroxo Clusters to Form Hetero-Bimetallic Nanowires. Journal of the American Chemical Society. PMID 28696712 DOI: 10.1021/Jacs.7B04997  0.791
2017 Ikuno T, Zheng J, Vjunov A, Sanchez-Sanchez M, Ortuño MA, Pahls D, Fulton JL, Camaioni DM, Li Z, Ray D, Mehdi BL, Browning ND, Farha OK, Hupp JT, Cramer CJ, et al. Methane oxidation to methanol catalyzed by Cu-oxo clusters stabilized in NU-1000 metal-organic framework. Journal of the American Chemical Society. PMID 28613861 DOI: 10.1021/Jacs.7B02936  0.477
2017 Yang D, Momeni MR, Demir H, Pahls DR, Rimoldi M, Wang TC, Farha OK, Hupp JT, Cramer CJ, Gates BC, Gagliardi L. Tuning the properties of metal-organic framework nodes as supports of single-site iridium catalysts: node modification by atomic layer deposition of aluminium. Faraday Discussions. PMID 28613317 DOI: 10.1039/C7Fd00031F  0.497
2017 Ghosh S, Cramer CJ, Truhlar DG, Gagliardi L. Generalized-active-space pair-density functional theory: an efficient method to study large, strongly correlated, conjugated systems. Chemical Science. 8: 2741-2750. PMID 28553509 DOI: 10.1039/C6Sc05036K  0.696
2017 Bernales V, Yang D, Yu J, Gümüşlü G, Cramer CJ, Gates BC, Gagliardi L. Molecular Rhodium Complexes Supported on the Metal-Oxide-Like Nodes of Metal Organic Frameworks and on Zeolite HY: Catalysts for Ethylene Hydrogenation and Dimerization. Acs Applied Materials & Interfaces. PMID 28537379 DOI: 10.1021/Acsami.7B03858  0.543
2017 Verma P, Varga Z, Klein JEMN, Cramer CJ, Que L, Truhlar DG. Assessment of electronic structure methods for the determination of the ground spin states of Fe(ii), Fe(iii) and Fe(iv) complexes. Physical Chemistry Chemical Physics : Pccp. PMID 28484765 DOI: 10.1039/C7Cp01263B  0.501
2017 Li Z, Peters AW, Bernales V, Ortuño MA, Schweitzer NM, DeStefano MR, Gallington LC, Platero-Prats AE, Chapman KW, Cramer CJ, Gagliardi L, Hupp JT, Farha OK. Metal-Organic Framework Supported Cobalt Catalysts for the Oxidative Dehydrogenation of Propane at Low Temperature. Acs Central Science. 3: 31-38. PMID 28149950 DOI: 10.1021/Acscentsci.6B00290  0.507
2017 Spivak M, Vogiatzis KD, Cramer CJ, de Graaf C, Gagliardi L. Quantum Chemical Characterization of Single Molecule Magnets Based on Uranium. The Journal of Physical Chemistry. A. PMID 28128563 DOI: 10.1021/Acs.Jpca.6B10933  0.47
2017 Ono T, Qu S, Gimbert-Suriñach C, Johnson MA, Marell DJ, Benet-Buchholz J, Cramer CJ, Llobet A. Hydrogenative Carbon Dioxide Reduction Catalyzed by Mononuclear Ruthenium Polypyridyl Complexes: Discerning between Electronic and Steric Effects Acs Catalysis. 7: 5932-5940. DOI: 10.1021/Acscatal.7B00603  0.796
2017 John A, Dereli B, Ortuño MA, Johnson HE, Hillmyer MA, Cramer CJ, Tolman WB. Selective Decarbonylation of Fatty Acid Esters to Linear α-Olefins Organometallics. 36: 2956-2964. DOI: 10.1021/Acs.Organomet.7B00411  0.508
2017 Bernales V, League AB, Li Z, Schweitzer NM, Peters AW, Carlson RK, Hupp JT, Cramer CJ, Farha OK, Gagliardi L. Correction to “Computationally Guided Discovery of Catalytic Cobalt-Decorated Metal–Organic Framework for Ethylene Dimerization” The Journal of Physical Chemistry C. 121: 11975-11975. DOI: 10.1021/Acs.Jpcc.7B03864  0.474
2017 Rimoldi M, Bernales V, Borycz J, Vjunov A, Gallington LC, Platero-Prats AE, Kim IS, Fulton JL, Martinson ABF, Lercher JA, Chapman KW, Cramer CJ, Gagliardi L, Hupp JT, Farha OK. Atomic Layer Deposition in a Metal-Organic Framework: Synthesis, Characterization, and Performance of a Solid Acid Chemistry of Materials. 29: 1058-1068. DOI: 10.1021/Acs.Chemmater.6B03880  0.501
2017 Ogden WA, Ghosh S, Bruzek MJ, McGarry KA, Balhorn L, Young V, Purvis LJ, Wegwerth SE, Zhang Z, Serratore NA, Cramer CJ, Gagliardi L, Douglas CJ. Partial Fluorination as a Strategy for Crystal Engineering of Rubrene Derivatives Crystal Growth & Design. 17: 643-658. DOI: 10.1021/Acs.Cgd.6B01497  0.605
2017 Ye J, Gagliardi L, Cramer CJ, Truhlar DG. Single Ni atoms and Ni4 clusters have similar catalytic activity for ethylene dimerization Journal of Catalysis. 354: 278-286. DOI: 10.1016/J.Jcat.2017.08.011  0.79
2016 Macaranas JA, Fieser ME, Luke AM, Mandal M, Cramer CJ, Tolman WB. Correction to Understanding the Mechanism of Polymerization of ε-Caprolactone Catalyzed by Aluminum Salen Complexes. Inorganic Chemistry. PMID 28029242 DOI: 10.1021/Acs.Inorgchem.6B03059  0.778
2016 Qu S, Cramer CJ. Mechanistic Study of Cp*CoIII/RhIII-Catalyzed Directed C-H Functionalization with Diazo Compounds. The Journal of Organic Chemistry. PMID 28005358 DOI: 10.1021/Acs.Joc.6B02962  0.365
2016 Stasiw DE, Mandal M, Neisen BD, Mitchell LA, Cramer CJ, Tolman WB. Why So Slow? Mechanistic Insights from Studies of a Poor Catalyst for Polymerization of ε-Caprolactone. Inorganic Chemistry. PMID 28005338 DOI: 10.1021/Acs.Inorgchem.6B02849  0.802
2016 Gimbert-Suriñach C, Moonshiram D, Francàs L, Planas N, Bernales V, Bozoglian F, Guda A, Mognon L, López I, Hoque MA, Gagliardi L, Cramer CJ, Llobet A. Structural and Spectroscopic Characterization of Reaction Intermediates Involved in a Dinuclear Co-Hbpp Water Oxidation Catalyst. Journal of the American Chemical Society. 138: 15291-15294. PMID 27933924 DOI: 10.1021/Jacs.6B08532  0.524
2016 Cramer CJ, Johnson JL, Kamel AM. Prediction of Mass Spectral Response Factors from Predicted Chemometric Data for Druglike Molecules. Journal of the American Society For Mass Spectrometry. PMID 27832527 DOI: 10.1007/S13361-016-1536-4  0.309
2016 Yang D, Bernales V, Islamoglu T, Farha OK, Hupp JT, Cramer CJ, Gagliardi L, Gates BC. Tuning the Surface Chemistry of Metal Organic Framework Nodes: Proton Topology of the Metal-oxide-like Zr6 nodes of UiO-66 and NU-1000. Journal of the American Chemical Society. PMID 27792873 DOI: 10.1021/Jacs.6B08273  0.481
2016 Noh H, Cui Y, Peters AW, Pahls DR, Ortuño MA, Vermeulen NA, Cramer CJ, Gagliardi L, Hupp JT, Farha OK. An Exceptionally Stable Metal-Organic Framework Supported Molybdenum(VI) Oxide Catalyst for Cyclohexene Epoxidation. Journal of the American Chemical Society. PMID 27779867 DOI: 10.1021/Jacs.6B08898  0.504
2016 Klein JE, Dereli B, Que L, Cramer CJ. Why metal-oxos react with dihydroanthracene and cyclohexadiene at comparable rates, despite having different C-H bond strengths. A computational study. Chemical Communications (Cambridge, England). PMID 27489080 DOI: 10.1039/C6Cc05395E  0.796
2016 Ortuño MA, Dereli B, Cramer CJ. Mechanism of Pd-Catalyzed Decarbonylation of Biomass-Derived Hydrocinnamic Acid to Styrene following Activation as an Anhydride. Inorganic Chemistry. PMID 27077600 DOI: 10.1021/Acs.Inorgchem.5B02664  0.788
2016 Taherinia D, Smith CE, Ghosh S, Odoh SO, Balhorn L, Gagliardi L, Cramer CJ, Frisbie CD. Charge Transport in 4 nm Molecular Wires with Interrupted Conjugation: Combined Experimental and Computational Evidence for Thermally-Assisted Polaron Tunneling. Acs Nano. PMID 27017971 DOI: 10.1021/Acsnano.5B08126  0.641
2016 Beyzavi MH, Vermeulen NA, Howarth AJ, Tussupbayev S, League AB, Schweitzer NM, Gallagher JR, Platero-Prats AE, Hafezi N, Sarjeant AA, Miller JT, Chapman KW, Stoddart JF, Cramer CJ, Hupp JT, et al. Correction to "A Hafnium-Based Metal-Organic Framework as a Nature-Inspired Tandem Reaction Catalyst". Journal of the American Chemical Society. PMID 26924045 DOI: 10.1021/Jacs.6B01451  0.329
2016 Marlier EE, Macaranas JA, Marell DJ, Dunbar CR, Johnson MA, DePorre Y, Miranda MO, Neisen BD, Cramer CJ, Hillmyer MA, Tolman WB. Mechanistic Studies of ε-Caprolactone Polymerization by (salen)AlOR Complexes and a Predictive Model for Cyclic Ester Polymerizations. Acs Catalysis. 6: 1215-1224. PMID 26900488 DOI: 10.1021/Acscatal.5B02607  0.801
2016 Li Z, Schweitzer NM, League AB, Bernales V, Peters AW, Getsoian AB, Wang TC, Miller JT, Vjunov A, Fulton JL, Lercher JA, Cramer CJ, Gagliardi L, Hupp JT, Farha OK. Sintering-Resistant Single-Site Nickel Catalyst Supported by Metal-Organic Framework. Journal of the American Chemical Society. PMID 26836273 DOI: 10.1021/Jacs.5B12515  0.488
2016 Roeser S, Bozoglian F, Richmond CJ, League AB, Ertem MZ, Francàs L, Miró P, Benet-Buchholz J, Cramer CJ, Llobet A. Water oxidation catalysis with ligand substituted Ru-bpp type complexes Catalysis Science and Technology. 6: 5088-5101. DOI: 10.1039/C6Cy00197A  0.757
2016 Marlier EE, MacAranas JA, Marell DJ, Dunbar CR, Johnson MA, DePorre Y, Miranda MO, Neisen BD, Cramer CJ, Hillmyer MA, Tolman WB. Mechanistic Studies of ε-Caprolactone Polymerization by (salen)AlOR Complexes and a Predictive Model for Cyclic Ester Polymerizations Acs Catalysis. 6: 1215-1224. DOI: 10.1021/acscatal.5b02607  0.779
2016 Yang D, Odoh SO, Borycz J, Wang TC, Farha OK, Hupp JT, Cramer CJ, Gagliardi L, Gates BC. Tuning Zr6 Metal-Organic Framework (MOF) Nodes as Catalyst Supports: Site Densities and Electron-Donor Properties Influence Molecular Iridium Complexes as Ethylene Conversion Catalysts Acs Catalysis. 6: 235-247. DOI: 10.1021/Acscatal.5B02243  0.53
2016 Raya-Barón Á, Ortuño MA, Oña-Burgos P, Rodríguez-Diéguez A, Langer R, Cramer CJ, Kuzu I, Fernández I. Efficient Hydrosilylation of Acetophenone with a New Anthraquinonic Amide-Based Iron Precatalyst Organometallics. 35: 4083-4089. DOI: 10.1021/Acs.Organomet.6B00765  0.309
2016 John A, Miranda MO, Ding K, Dereli B, Ortuno MA, Lapointe AM, Coates GW, Cramer CJ, Tolman WB. Nickel Catalysts for the Dehydrative Decarbonylation of Carboxylic Acids to Alkenes Organometallics. 35: 2391-2400. DOI: 10.1021/Acs.Organomet.6B00415  0.516
2016 Chiu H, Pearce AJ, Dunn PL, Cramer CJ, Tonks IA. β-Oxo-δ-diimine Nickel Complexes: A Comparison of Tautomeric Active Species in Ethylene Polymerization Catalysis Organometallics. 35: 2076-2085. DOI: 10.1021/Acs.Organomet.6B00256  0.33
2016 Bernales V, League AB, Li Z, Schweitzer NM, Peters AW, Carlson RK, Hupp JT, Cramer CJ, Farha OK, Gagliardi L. Computationally Guided Discovery of a Catalytic Cobalt-Decorated Metal–Organic Framework for Ethylene Dimerization The Journal of Physical Chemistry C. 120: 23576-23583. DOI: 10.1021/Acs.Jpcc.6B07362  0.526
2016 Ortuño MA, Bernales V, Gagliardi L, Cramer CJ. Computational Study of First-Row Transition Metals Supported on MOF NU-1000 for Catalytic Acceptorless Alcohol Dehydrogenation The Journal of Physical Chemistry C. 120: 24697-24705. DOI: 10.1021/Acs.Jpcc.6B06381  0.497
2016 Lownsbury JM, Santos-López IA, Zhang W, Campbell CT, Yu HS, Liu WG, Cramer CJ, Truhlar DG, Wang T, Hupp JT, Farha OK. Calcium vapor adsorption on the metal-organic framework NU-1000: Structure and energetics Journal of Physical Chemistry C. 120: 16850-16862. DOI: 10.1021/Acs.Jpcc.6B05707  0.499
2015 Wang X, Isley Iii WC, Salido SI, Sun Z, Song L, Tsai KH, Cramer CJ, Dorn HC. Optimization and prediction of the electron-nuclear dipolar and scalar interaction in H and C liquid state dynamic nuclear polarization. Chemical Science. 6: 6482-6495. PMID 30090267 DOI: 10.1039/C5Sc02499D  0.304
2015 Dhar D, Yee GM, Spaeth AD, Boyce DW, Zhang H, Dereli B, Cramer CJ, Tolman WB. Perturbing the Copper(III)-Hydroxide Unit through Ligand Structural Variation. Journal of the American Chemical Society. PMID 26693733 DOI: 10.1021/Jacs.5B10985  0.81
2015 Klet RC, Tussupbayev S, Borycz J, Gallagher JR, Stalzer MM, Miller JT, Gagliardi L, Hupp JT, Marks TJ, Cramer CJ, Delferro M, Farha OK. Single-Site Organozirconium Catalyst Embedded in a Metal-Organic Framework. Journal of the American Chemical Society. PMID 26652625 DOI: 10.1021/Jacs.5B11350  0.479
2015 Tussupbayev S, Govind N, Lopata K, Cramer CJ. Comparison of Real-Time and Linear-Response Time-Dependent Density Functional Theories for Molecular Chromophores Ranging from Sparse to High Densities of States. Journal of Chemical Theory and Computation. 11: 1102-9. PMID 26579760 DOI: 10.1021/Ct500763Y  0.31
2015 Smith CE, Odoh SO, Ghosh S, Gagliardi L, Cramer CJ, Frisbie CD. Length Dependent Nanotransport and Charge Hopping Bottlenecks in Long Thiophene-Containing π-Conjugated Molecular Wires. Journal of the American Chemical Society. PMID 26575438 DOI: 10.1021/Jacs.5B07400  0.637
2015 Li G, Govind N, Ratner MA, Cramer CJ, Gagliardi L. Influence of Coherent Tunneling and Incoherent Hopping on the Charge Transfer Mechanism in Linear Donor-Bridge-Acceptor Systems. The Journal of Physical Chemistry Letters. PMID 26554424 DOI: 10.1021/Acs.Jpclett.5B02154  0.485
2015 Fortman DJ, Brutman JP, Cramer CJ, Hillmyer MA, Dichtel WR. Mechanically-Activated, Catalyst-Free Polyhydroxyurethane Vitrimers. Journal of the American Chemical Society. PMID 26495769 DOI: 10.1021/Jacs.5B08084  0.304
2015 Beyzavi MH, Vermeulen NA, Howarth AJ, Tussupbayev S, League AB, Schweitzer NM, Gallagher JR, Platero-Prats AE, Hafezi N, Sarjeant AA, Miller JT, Chapman KW, Stoddart JF, Cramer CJ, Hupp JT, et al. A Hafnium-Based Metal-Organic Framework as a Nature-Inspired Tandem Reaction Catalyst. Journal of the American Chemical Society. 137: 13624-31. PMID 26434603 DOI: 10.1021/Jacs.5B08440  0.314
2015 Marell DJ, Furan LR, Woods BP, Lei X, Bendelsmith AJ, Cramer CJ, Hoye TR, Kuwata KT. Mechanism of the Intramolecular Hexadehydro-Diels-Alder Reaction. The Journal of Organic Chemistry. PMID 26270857 DOI: 10.1021/Acs.Joc.5B01356  0.802
2015 Rivard BS, Rogers MS, Marell DJ, Neibergall MB, Chakrabarty S, Cramer CJ, Lipscomb JD. Rate-Determining Attack on Substrate Precedes Rieske Cluster Oxidation during Cis-Dihydroxylation by Benzoate Dioxygenase. Biochemistry. 54: 4652-64. PMID 26154836 DOI: 10.1021/Acs.Biochem.5B00573  0.786
2015 Yang D, Odoh SO, Wang TC, Farha OK, Hupp JT, Cramer CJ, Gagliardi L, Gates BC. Metal-Organic Framework Nodes as Nearly Ideal Supports for Molecular Catalysts: NU-1000- and UiO-66-Supported Iridium Complexes. Journal of the American Chemical Society. 137: 7391-6. PMID 25990021 DOI: 10.1021/Jacs.5B02956  0.495
2015 Odoh SO, Cramer CJ, Truhlar DG, Gagliardi L. Quantum-Chemical Characterization of the Properties and Reactivities of Metal-Organic Frameworks. Chemical Reviews. 115: 6051-111. PMID 25872949 DOI: 10.1021/Cr500551H  0.58
2015 Mondloch JE, Katz MJ, Isley WC, Ghosh P, Liao P, Bury W, Wagner GW, Hall MG, DeCoste JB, Peterson GW, Snurr RQ, Cramer CJ, Hupp JT, Farha OK. Destruction of chemical warfare agents using metal-organic frameworks. Nature Materials. 14: 512-6. PMID 25774952 DOI: 10.1038/Nmat4238  0.492
2015 Marenich AV, Cramer CJ, Truhlar DG. Electronic absorption spectra and solvatochromic shifts by the vertical excitation model: solvated clusters and molecular dynamics sampling. The Journal of Physical Chemistry. B. 119: 958-67. PMID 25159827 DOI: 10.1021/Jp506293W  0.549
2015 Miró P, Vlaisavljevich B, Dzubak AL, Hu S, Burns PC, Cramer CJ, Spezia R, Gagliardi L. Correction to “Uranyl–Peroxide Nanocapsules in Aqueous Solution: Force Field Development and First Applications” The Journal of Physical Chemistry C. 119: 15778-15778. DOI: 10.1021/Acs.Jpcc.5B05558  0.649
2015 Olson EJ, Isley WC, Brennan JE, Cramer CJ, Bühlmann P. Electrochemical Reduction of 2,4-Dinitrotoluene in Aprotic and pH-Buffered Media Journal of Physical Chemistry C. 119: 13088-13097. DOI: 10.1021/Acs.Jpcc.5B02840  0.314
2015 Kim IS, Borycz J, Platero-Prats AE, Tussupbayev S, Wang TC, Farha OK, Hupp JT, Gagliardi L, Chapman KW, Cramer CJ, Martinson ABF. Targeted Single-Site MOF Node Modification: Trivalent Metal Loading via Atomic Layer Deposition Chemistry of Materials. 27: 4772-4778. DOI: 10.1021/Acs.Chemmater.5B01560  0.488
2015 Hirahara M, Hakamata T, League AB, Ertem MZ, Takahashi K, Nagai S, Inaba K, Yamazaki H, Saito K, Yui T, Cramer CJ, Yagi M. Mechanisms and Factors Controlling Photoisomerization Equilibria, Ligand Exchange, and Water Oxidation Catalysis Capabilities of Mononuclear Ruthenium(II) Complexes European Journal of Inorganic Chemistry. 2015: 3892-3903. DOI: 10.1002/Ejic.201500642  0.643
2015 Odoh SO, Cramer CJ, Truhlar DG, Gagliardi L. ChemInform Abstract: Quantum-Chemical Characterization of the Properties and Reactivities of Metal-Organic Frameworks Cheminform. 46: no-no. DOI: 10.1002/chin.201532318  0.412
2014 Planas N, Mondloch JE, Tussupbayev S, Borycz J, Gagliardi L, Hupp JT, Farha OK, Cramer CJ. Defining the Proton Topology of the Zr6-Based Metal-Organic Framework NU-1000. The Journal of Physical Chemistry Letters. 5: 3716-23. PMID 26278741 DOI: 10.1021/Jz501899J  0.484
2014 Ronson TK, League AB, Gagliardi L, Cramer CJ, Nitschke JR. Pyrene-edged Fe(II)4L6 cages adaptively reconfigure during guest binding. Journal of the American Chemical Society. 136: 15615-24. PMID 25350568 DOI: 10.1021/Ja507617H  0.49
2014 Willoughby PH, Niu D, Wang T, Haj MK, Cramer CJ, Hoye TR. Mechanism of the reactions of alcohols with o-benzynes. Journal of the American Chemical Society. 136: 13657-65. PMID 25232890 DOI: 10.1021/Ja502595M  0.507
2014 Martinez H, Hillmyer MA, Cramer CJ. Factors controlling selectivity in the ring-opening metathesis polymerization of 3-substituted cyclooctenes by monoaryloxide pyrrolide imido alkylidene (MAP) catalysts. The Journal of Organic Chemistry. 79: 11940-8. PMID 25157629 DOI: 10.1021/Jo501732Q  0.326
2014 Sadowsky D, McNeill K, Cramer CJ. Dehalogenation of aromatics by nucleophilic aromatic substitution. Environmental Science & Technology. 48: 10904-11. PMID 25133312 DOI: 10.1021/Es5028822  0.329
2014 Wrass JP, Sadowsky D, Bloomgren KM, Cramer CJ, Phillips JA. Quantum chemical and matrix-IR characterization of CH3CN-BCl3: a complex with two distinct minima along the B-N bond potential. Physical Chemistry Chemical Physics : Pccp. 16: 16480-91. PMID 24984763 DOI: 10.1039/C4Cp01495B  0.345
2014 Marenich AV, Ho J, Coote ML, Cramer CJ, Truhlar DG. Computational electrochemistry: prediction of liquid-phase reduction potentials. Physical Chemistry Chemical Physics : Pccp. 16: 15068-106. PMID 24958074 DOI: 10.1039/C4Cp01572J  0.546
2014 Meyer AH, Dybala-Defratyka A, Alaimo PJ, Geronimo I, Sanchez AD, Cramer CJ, Elsner M. Cytochrome P450-catalyzed dealkylation of atrazine by Rhodococcus sp. strain NI86/21 involves hydrogen atom transfer rather than single electron transfer. Dalton Transactions (Cambridge, England : 2003). 43: 12175-86. PMID 24851834 DOI: 10.1039/C4Dt00891J  0.344
2014 Halvagar MR, Solntsev PV, Lim H, Hedman B, Hodgson KO, Solomon EI, Cramer CJ, Tolman WB. Hydroxo-bridged dicopper(II,III) and -(III,III) complexes: models for putative intermediates in oxidation catalysis. Journal of the American Chemical Society. 136: 7269-72. PMID 24821432 DOI: 10.1021/Ja503629R  0.528
2014 Isley WC, Zarra S, Carlson RK, Bilbeisi RA, Ronson TK, Nitschke JR, Gagliardi L, Cramer CJ. Predicting paramagnetic 1H NMR chemical shifts and state-energy separations in spin-crossover host-guest systems. Physical Chemistry Chemical Physics : Pccp. 16: 10620-8. PMID 24752730 DOI: 10.1039/C4Cp01478B  0.499
2014 Meng W, League AB, Ronson TK, Clegg JK, Isley WC, Semrouni D, Gagliardi L, Cramer CJ, Nitschke JR. Empirical and theoretical insights into the structural features and host-guest chemistry of M8L4 tube architectures. Journal of the American Chemical Society. 136: 3972-80. PMID 24446911 DOI: 10.1021/Ja412964R  0.79
2014 Lee K, Isley WC, Dzubak AL, Verma P, Stoneburner SJ, Lin LC, Howe JD, Bloch ED, Reed DA, Hudson MR, Brown CM, Long JR, Neaton JB, Smit B, Cramer CJ, et al. Design of a metal-organic framework with enhanced back bonding for separation of N₂ and CH₄. Journal of the American Chemical Society. 136: 698-704. PMID 24313689 DOI: 10.1021/Ja4102979  0.599
2014 López I, Ertem MZ, Maji S, Benet-Buchholz J, Keidel A, Kuhlmann U, Hildebrandt P, Cramer CJ, Batista VS, Llobet A. A self-improved water-oxidation catalyst: is one site really enough? Angewandte Chemie (International Ed. in English). 53: 205-9. PMID 24259487 DOI: 10.1002/Anie.201307509  0.695
2014 Gao J, Jankiewicz BJ, Reece J, Sheng H, Cramer CJ, Nash JJ, Kenttämaa HI. On the factors that control the reactivity of meta-benzynes Chemical Science. 5: 2205-2215. DOI: 10.1039/C4Sc00194J  0.333
2014 Winikoff SG, Cramer CJ. Correction: Mechanistic analysis of water oxidation catalyzed by mononuclear copper in aqueous bicarbonate solutions Catal. Sci. Technol.. 4: 4099-4099. DOI: 10.1039/C4Cy90045F  0.772
2014 Winikoff SG, Cramer CJ. Mechanistic analysis of water oxidation catalyzed by mononuclear copper in aqueous bicarbonate solutions Catalysis Science and Technology. 4: 2484-2489. DOI: 10.1039/C4Cy00500G  0.799
2014 Angeles-Boza AM, Ertem MZ, Sarma R, Ibañez CH, Maji S, Llobet A, Cramer CJ, Roth JP. Competitive oxygen-18 kinetic isotope effects expose O-O bond formation in water oxidation catalysis by monomeric and dimeric ruthenium complexes Chemical Science. 5: 1141-1152. DOI: 10.1039/C3Sc51919H  0.654
2014 Planas N, Mondloch JE, Tussupbayev S, Borycz J, Gagliardi L, Hupp JT, Farha OK, Cramer CJ. Defining the proton topology of the Zr6-based metal-organic framework NU-1000 Journal of Physical Chemistry Letters. 5: 3716-3723. DOI: 10.1021/jz501899j  0.377
2014 Miró P, Vlaisavljevich B, Dzubak AL, Hu S, Burns PC, Cramer CJ, Spezia R, Gagliardi L. Uranyl-peroxide nanocapsules in aqueous solution: Force field development and first applications Journal of Physical Chemistry C. 118: 24730-24740. DOI: 10.1021/Jp504147S  0.702
2014 Semrouni D, Cramer CJ, Gagliardi L. AMOEBA force field parameterization of the azabenzenes Theoretical Chemistry Accounts. 134. DOI: 10.1007/S00214-014-1590-6  0.787
2014 Miró P, Ertem MZ, Gagliardi L, Cramer CJ. Quantum Chemical Characterization of Water Oxidation Catalysts Molecular Water Oxidation Catalysis: a Key Topic For New Sustainable Energy Conversion Schemes. 233-255. DOI: 10.1002/9781118698648.ch12  0.749
2013 Marenich AV, Cramer CJ, Truhlar DG. Generalized Born Solvation Model SM12. Journal of Chemical Theory and Computation. 9: 609-20. PMID 26589059 DOI: 10.1021/Ct300900E  0.565
2013 Marenich AV, Cramer CJ, Truhlar DG. Uniform Treatment of Solute-Solvent Dispersion in the Ground and Excited Electronic States of the Solute Based on a Solvation Model with State-Specific Polarizability. Journal of Chemical Theory and Computation. 9: 3649-59. PMID 26584118 DOI: 10.1021/Ct400329U  0.522
2013 Semrouni D, Isley WC, Clavaguéra C, Dognon JP, Cramer CJ, Gagliardi L. Ab Initio Extension of the AMOEBA Polarizable Force Field to Fe(2.). Journal of Chemical Theory and Computation. 9: 3062-71. PMID 26583987 DOI: 10.1021/Ct400237R  0.792
2013 Tehranchi J, Donoghue PJ, Cramer CJ, Tolman WB. Reactivity of (Dicarboxamide)M(II)-OH (M = Cu, Ni) Complexes: Reaction with Acetonitrile to Yield M(II)-Cyanomethides. European Journal of Inorganic Chemistry. 2013. PMID 24415908 DOI: 10.1002/Ejic.201300328  0.515
2013 Sadowsky D, McNeill K, Cramer CJ. Thermochemical factors affecting the dehalogenation of aromatics. Environmental Science & Technology. 47: 14194-203. PMID 24237268 DOI: 10.1021/Es404033Y  0.361
2013 Miranda MO, DePorre Y, Vazquez-Lima H, Johnson MA, Marell DJ, Cramer CJ, Tolman WB. Understanding the mechanism of polymerization of ε-caprolactone catalyzed by aluminum salen complexes. Inorganic Chemistry. 52: 13692-701. PMID 24219558 DOI: 10.1021/Ic402255M  0.811
2013 McGrath MJ, Kuo IF, Ngouana W BF, Ghogomu JN, Mundy CJ, Marenich AV, Cramer CJ, Truhlar DG, Siepmann JI. Calculation of the Gibbs free energy of solvation and dissociation of HCl in water via Monte Carlo simulations and continuum solvation models. Physical Chemistry Chemical Physics : Pccp. 15: 13578-85. PMID 23831584 DOI: 10.1039/C3Cp51762D  0.543
2013 Suess AM, Ertem MZ, Cramer CJ, Stahl SS. Divergence between organometallic and single-electron-transfer mechanisms in copper(II)-mediated aerobic C-H oxidation. Journal of the American Chemical Society. 135: 9797-804. PMID 23750607 DOI: 10.1021/Ja4026424  0.644
2013 Hirahara M, Ertem MZ, Komi M, Yamazaki H, Cramer CJ, Yagi M. Mechanisms of photoisomerization and water-oxidation catalysis of mononuclear ruthenium(II) monoaquo complexes. Inorganic Chemistry. 52: 6354-64. PMID 23687912 DOI: 10.1021/Ic400054K  0.667
2013 Vlaisavljevich B, Miró P, Ma D, Sigmon GE, Burns PC, Cramer CJ, Gagliardi L. Synthesis and characterization of the first 2D neptunyl structure stabilized by side-on cation-cation interactions. Chemistry (Weinheim An Der Bergstrasse, Germany). 19: 2937-41. PMID 23362171 DOI: 10.1002/Chem.201204149  0.701
2013 Miró P, Cramer CJ. Water clusters to nanodrops: a tight-binding density functional study. Physical Chemistry Chemical Physics : Pccp. 15: 1837-43. PMID 23247323 DOI: 10.1039/C2Cp43305B  0.646
2013 Warner EJ, Cramer CJ, Gladfelter WL. Atomic layer deposition of zinc oxide: Understanding the reactions of ozone with diethylzinc Journal of Vacuum Science and Technology a: Vacuum, Surfaces and Films. 31. DOI: 10.1116/1.4806800  0.359
2013 Marenich AV, Cramer CJ, Truhlar DG. Reduced and quenched polarizabilities of interior atoms in molecules Chemical Science. 4: 2349-2356. DOI: 10.1039/C3Sc50242B  0.511
2013 Marenich AV, Cramer CJ, Truhlar DG. Uniform treatment of solute-solvent dispersion in the ground and excited electronic states of the solute based on a solvation model with state-specific polarizability Journal of Chemical Theory and Computation. 9: 3649-3659. DOI: 10.1021/ct400329u  0.422
2013 Semrouni D, Isley WC, Clavaguéra C, Dognon JP, Cramer CJ, Gagliardi L. Ab initio extension of the AMOEBA polarizable force field to Fe 2+ Journal of Chemical Theory and Computation. 9: 3062-3071. DOI: 10.1021/ct400237r  0.762
2013 Marenich AV, Cramer CJ, Truhlar DG. Generalized born solvation model SM12 Journal of Chemical Theory and Computation. 9: 609-620. DOI: 10.1021/ct300900e  0.404
2013 Ono T, Planas N, Mirõ P, Ertem MZ, Escudero-Adán EC, Benet-Buchholz J, Gagliardi L, Cramer CJ, Llobet A. Carbon dioxide reduction catalyzed by dinuclear ruthenium polypyridyl complexes Chemcatchem. 5: 3897-3903. DOI: 10.1002/Cctc.201300372  0.779
2012 Marenich AV, Jerome SV, Cramer CJ, Truhlar DG. Charge Model 5: An Extension of Hirshfeld Population Analysis for the Accurate Description of Molecular Interactions in Gaseous and Condensed Phases. Journal of Chemical Theory and Computation. 8: 527-41. PMID 26596602 DOI: 10.1021/Ct200866D  0.535
2012 Marenich AV, Ding W, Cramer CJ, Truhlar DG. Resolution of a Challenge for Solvation Modeling: Calculation of Dicarboxylic Acid Dissociation Constants Using Mixed Discrete-Continuum Solvation Models. The Journal of Physical Chemistry Letters. 3: 1437-42. PMID 26285618 DOI: 10.1021/Jz300416R  0.519
2012 Marenich AV, Majumdar A, Lenz M, Cramer CJ, Truhlar DG. Construction of Pourbaix diagrams for ruthenium-based water-oxidation catalysts by density functional theory. Angewandte Chemie (International Ed. in English). 51: 12810-4. PMID 23161818 DOI: 10.1002/Anie.201206012  0.507
2012 Ertem MZ, Cramer CJ. Quantum chemical characterization of the mechanism of a supported cobalt-based water oxidation catalyst. Dalton Transactions (Cambridge, England : 2003). 41: 12213-9. PMID 22930182 DOI: 10.1039/C2Dt31871G  0.656
2012 Huber CJ, Anglin TC, Jones BH, Muthu N, Cramer CJ, Massari AM. Vibrational solvatochromism in Vaska's complex adducts. The Journal of Physical Chemistry. A. 116: 9279-86. PMID 22916961 DOI: 10.1021/Jp3070536  0.35
2012 Kunishita A, Ertem MZ, Okubo Y, Tano T, Sugimoto H, Ohkubo K, Fujieda N, Fukuzumi S, Cramer CJ, Itoh S. Active site models for the Cu(A) site of peptidylglycine α-hydroxylating monooxygenase and dopamine β-monooxygenase. Inorganic Chemistry. 51: 9465-80. PMID 22908844 DOI: 10.1021/Ic301272H  0.666
2012 Jeanvoine Y, Miró P, Martelli F, Cramer CJ, Spezia R. Electronic structure and bonding of lanthanoid(III) carbonates. Physical Chemistry Chemical Physics : Pccp. 14: 14822-31. PMID 22907073 DOI: 10.1039/C2Cp41996C  0.636
2012 Miró P, Ling J, Qiu J, Burns PC, Gagliardi L, Cramer CJ. Experimental and computational study of a new wheel-shaped {[W5O21]3[(U(VI)O))2(μ-O2)]3}30- polyoxometalate. Inorganic Chemistry. 51: 8784-90. PMID 22857707 DOI: 10.1021/Ic3005536  0.7
2012 Bernales VS, Marenich AV, Contreras R, Cramer CJ, Truhlar DG. Quantum mechanical continuum solvation models for ionic liquids. The Journal of Physical Chemistry. B. 116: 9122-9. PMID 22734466 DOI: 10.1021/Jp304365V  0.51
2012 Schwartz KR, Chitta R, Bohnsack JN, Ceckanowicz DJ, Miró P, Cramer CJ, Mann KR. Effect of axially projected oligothiophene pendants and nitro-functionalized diimine ligands on the lowest excited state in cationic Ir(III) bis-cyclometalates. Inorganic Chemistry. 51: 5082-94. PMID 22515216 DOI: 10.1021/Ic202573Y  0.644
2012 Ertem MZ, Cramer CJ, Himo F, Siegbahn PE. N-O bond cleavage mechanism(s) in nitrous oxide reductase. Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic Chemistry. 17: 687-98. PMID 22434248 DOI: 10.1007/S00775-012-0888-X  0.659
2012 French AD, Johnson GP, Cramer CJ, Csonka GI. Conformational analysis of cellobiose by electronic structure theories. Carbohydrate Research. 350: 68-76. PMID 22265378 DOI: 10.1016/J.Carres.2011.12.023  0.351
2012 Roeser S, Ertem MZ, Cady C, Lomoth R, Benet-Buchholz J, Hammarström L, Sarkar B, Kaim W, Cramer CJ, Llobet A. Synthesis, structure, and electronic properties of RuN6 dinuclear Ru-Hbpp complexes. Inorganic Chemistry. 51: 320-7. PMID 22221281 DOI: 10.1021/Ic201668R  0.653
2012 Vigara L, Ertem MZ, Planas N, Bozoglian F, Leidel N, Dau H, Haumann M, Gagliardi L, Cramer CJ, Llobet A. Experimental and quantum chemical characterization of the water oxidation cycle catalysed by [RuII(damp)(bpy)(H2O)]2+ Chemical Science. 3: 2576-2586. DOI: 10.1039/C2Sc20399E  0.722
2012 Ertem MZ, Gagliardi L, Cramer CJ. Quantum chemical characterization of the mechanism of an iron-based water oxidation catalyst Chemical Science. 3: 1293-1299. DOI: 10.1039/C2Sc01030E  0.72
2012 Ding K, Miranda MO, Moscato-Goodpaster B, Ajellal N, Breyfogle LE, Hermes ED, Schaller CP, Roe SE, Cramer CJ, Hillmyer MA, Tolman WB. Roles of monomer binding and alkoxide nucleophilicity in aluminum-catalyzed polymerization of ε - Caprolactone Macromolecules. 45: 5387-5396. DOI: 10.1021/Ma301130B  0.53
2012 Marenich AV, Ding W, Cramer CJ, Truhlar DG. Resolution of a challenge for solvation modeling: Calculation of dicarboxylic acid dissociation constants using mixed discrete-continuum solvation models Journal of Physical Chemistry Letters. 3: 1437-1442. DOI: 10.1021/jz300416r  0.438
2012 Vlaisavljevich B, Miró P, Koballa D, Todorova TK, Daly SR, Girolami GS, Cramer CJ, Gagliardi L. Volatilities of actinide and lanthanide N, N -dimethylaminodiboranate chemical vapor deposition precursors: A DFT study Journal of Physical Chemistry C. 116: 23194-23200. DOI: 10.1021/Jp305691Y  0.694
2012 Marenich AV, Jerome SV, Cramer CJ, Truhlar DG. Charge model 5: An extension of hirshfeld population analysis for the accurate description of molecular interactions in gaseous and condensed phases Journal of Chemical Theory and Computation. 8: 527-541. DOI: 10.1021/ct200866d  0.414
2012 Martinez H, Miró P, Charbonneau P, Hillmyer MA, Cramer CJ. Selectivity in ring-opening metathesis polymerization of Z-cyclooctenes catalyzed by a second-generation grubbs catalyst Acs Catalysis. 2: 2547-2556. DOI: 10.1021/Cs300549U  0.64
2011 Donoghue PJ, Tehranchi J, Cramer CJ, Sarangi R, Solomon EI, Tolman WB. Rapid C-H bond activation by a monocopper(III)-hydroxide complex. Journal of the American Chemical Society. 133: 17602-5. PMID 22004091 DOI: 10.1021/Ja207882H  0.539
2011 Planas N, Vigara L, Cady C, Miró P, Huang P, Hammarström L, Styring S, Leidel N, Dau H, Haumann M, Gagliardi L, Cramer CJ, Llobet A. Electronic structure of oxidized complexes derived from cis-[Ru(II)(bpy)2(H2O)2]2+ and its photoisomerization mechanism. Inorganic Chemistry. 50: 11134-42. PMID 21992177 DOI: 10.1021/Ic201686C  0.519
2011 Planas N, Ono T, Vaquer L, Miró P, Benet-Buchholz J, Gagliardi L, Cramer CJ, Llobet A. Carbon dioxide reduction by mononuclear ruthenium polypyridyl complexes. Physical Chemistry Chemical Physics : Pccp. 13: 19480-4. PMID 21970895 DOI: 10.1039/C1Cp22814E  0.705
2011 Sarangi R, Yang L, Winikoff SG, Gagliardi L, Cramer CJ, Tolman WB, Solomon EI. X-ray absorption spectroscopic and computational investigation of a possible S···S interaction in the [Cu3S2]3+ core. Journal of the American Chemical Society. 133: 17180-91. PMID 21923178 DOI: 10.1021/Ja111323M  0.785
2011 Ribeiro RF, Marenich AV, Cramer CJ, Truhlar DG. Use of solution-phase vibrational frequencies in continuum models for the free energy of solvation. The Journal of Physical Chemistry. B. 115: 14556-62. PMID 21875126 DOI: 10.1021/Jp205508Z  0.511
2011 Tano T, Ertem MZ, Yamaguchi S, Kunishita A, Sugimoto H, Fujieda N, Ogura T, Cramer CJ, Itoh S. Reactivity of copper(II)-alkylperoxo complexes. Dalton Transactions (Cambridge, England : 2003). 40: 10326-36. PMID 21808769 DOI: 10.1039/C1Dt10656B  0.667
2011 Huff GS, Doncheva IS, Brinkley DW, Angeles-Boza AM, Mukherjee A, Cramer CJ, Roth JP. Experimental and computational investigations of oxygen reactivity in a heme and tyrosyl radical-containing fatty acid α-(di)oxygenase. Biochemistry. 50: 7375-89. PMID 21790181 DOI: 10.1021/Bi201016H  0.342
2011 Olson EJ, Xiong TT, Cramer CJ, Bühlmann P. Interaction of a weakly acidic dinitroaromatic with alkylamines: avoiding the Meisenheimer trap. Journal of the American Chemical Society. 133: 12858-65. PMID 21736338 DOI: 10.1021/Ja205156R  0.33
2011 Vlaisavljevich B, Miró P, Cramer CJ, Gagliardi L, Infante I, Liddle ST. On the nature of actinide- and lanthanide-metal bonds in heterobimetallic compounds. Chemistry (Weinheim An Der Bergstrasse, Germany). 17: 8424-33. PMID 21714020 DOI: 10.1002/Chem.201100774  0.689
2011 Skarpeli-Liati M, Jiskra M, Turgeon A, Garr AN, Arnold WA, Cramer CJ, Schwarzenbach RP, Hofstetter TB. Using nitrogen isotope fractionation to assess the oxidation of substituted anilines by manganese oxide. Environmental Science & Technology. 45: 5596-604. PMID 21627095 DOI: 10.1021/Es200743T  0.786
2011 Ribeiro RF, Marenich AV, Cramer CJ, Truhlar DG. The solvation, partitioning, hydrogen bonding, and dimerization of nucleotide bases: a multifaceted challenge for quantum chemistry. Physical Chemistry Chemical Physics : Pccp. 13: 10908-22. PMID 21566800 DOI: 10.1039/C0Cp02784G  0.553
2011 Smith EL, Sadowsky D, Cramer CJ, Phillips JA. Structure, bonding, and energetic properties of nitrile-borane complexes: RCN-BH3. The Journal of Physical Chemistry. A. 115: 1955-63. PMID 21341644 DOI: 10.1021/Jp106391C  0.363
2011 Skarpeli-Liati M, Turgeon A, Garr AN, Arnold WA, Cramer CJ, Hofstetter TB. pH-dependent equilibrium isotope fractionation associated with the compound specific nitrogen and carbon isotope analysis of substituted anilines by SPME-GC/IRMS. Analytical Chemistry. 83: 1641-8. PMID 21302936 DOI: 10.1021/Ac102667Y  0.779
2011 Tabuchi K, Ertem MZ, Sugimoto H, Kunishita A, Tano T, Fujieda N, Cramer CJ, Itoh S. Reactions of copper(II)-phenol systems with O2: models for TPQ biosynthesis in copper amine oxidases. Inorganic Chemistry. 50: 1633-47. PMID 21284380 DOI: 10.1021/Ic101832C  0.658
2011 Jones C, Schulten C, Fohlmeister L, Stasch A, Murray KS, Moubaraki B, Kohl S, Ertem MZ, Gagliardi L, Cramer CJ. Bulky guanidinato nickel(I) complexes: synthesis, characterization, isomerization, and reactivity studies. Chemistry (Weinheim An Der Bergstrasse, Germany). 17: 1294-303. PMID 21243697 DOI: 10.1002/Chem.201002388  0.703
2011 Marenich AV, Cramer CJ, Truhlar DG, Guido CA, Mennucci B, Scalmani G, Frisch MJ. Practical computation of electronic excitation in solution: Vertical excitation model Chemical Science. 2: 2143-2161. DOI: 10.1039/C1Sc00313E  0.522
2011 Marlier EE, Sadowsky D, Cramer CJ, McNeill K. Metal ion size and coordination mode in complexes of a β-diketiminate ligand with pendant quinoline arms Inorganica Chimica Acta. 369: 173-179. DOI: 10.1016/J.Ica.2010.12.021  0.343
2011 Cramer CJ, Truhlar DG. Editorial Theoretical Chemistry Accounts. 129: 1. DOI: 10.1007/s00214-011-0907-y  0.336
2011 Vlaisavljevich B, Miró P, Cramer CJ, Gagliardi L, Infante I, Liddle ST. Corrigendum: On the Nature of Actinide- and Lanthanide-Metal Bonds in Heterobimetallic Compounds Chemistry - a European Journal. 17: 8509-8509. DOI: 10.1002/Chem.201102104  0.667
2010 Marenich AV, Cramer CJ, Truhlar DG. Sorting Out the Relative Contributions of Electrostatic Polarization, Dispersion, and Hydrogen Bonding to Solvatochromic Shifts on Vertical Electronic Excitation Energies. Journal of Chemical Theory and Computation. 6: 2829-44. PMID 26616084 DOI: 10.1021/Ct100267S  0.553
2010 Donoghue PJ, Gupta AK, Boyce DW, Cramer CJ, Tolman WB. An anionic, tetragonal copper(II) superoxide complex. Journal of the American Chemical Society. 132: 15869-71. PMID 20977226 DOI: 10.1021/Ja106244K  0.53
2010 Sala X, Ertem MZ, Vigara L, Todorova TK, Chen W, Rocha RC, Aquilante F, Cramer CJ, Gagliardi L, Llobet A. The cis-[Ru(II)(bpy)2(H2O)2]2+ water-oxidation catalyst revisited. Angewandte Chemie (International Ed. in English). 49: 7745-7. PMID 20821776 DOI: 10.1002/Anie.201002398  0.694
2010 Liu J, Kelly CP, Goren AC, Marenich AV, Cramer CJ, Truhlar DG, Zhan CG. Free Energies of Solvation with Surface, Volume, and Local Electrostatic Effects and Atomic Surface Tensions to Represent the First Solvation Shell. Journal of Chemical Theory and Computation. 6: 1109-1117. PMID 20419072 DOI: 10.1021/Ct100025J  0.696
2010 Ribeiro RF, Marenich AV, Cramer CJ, Truhlar DG. Prediction of SAMPL2 aqueous solvation free energies and tautomeric ratios using the SM8, SM8AD, and SMD solvation models. Journal of Computer-Aided Molecular Design. 24: 317-33. PMID 20358259 DOI: 10.1007/S10822-010-9333-9  0.539
2010 Smith EL, Sadowsky D, Phillips JA, Cramer CJ, Giesen DJ. A short yet very weak dative bond: structure, bonding, and energetic properties of N(2)-BH(3). The Journal of Physical Chemistry. A. 114: 2628-36. PMID 20121205 DOI: 10.1021/Jp909059N  0.355
2010 Garr AN, Luo D, Brown N, Cramer CJ, Buszek KR, VanderVelde D. Experimental and theoretical investigations into the unusual regioselectivity of 4,5-, 5,6-, and 6,7-indole aryne cycloadditions. Organic Letters. 12: 96-9. PMID 19961152 DOI: 10.1021/Ol902415S  0.788
2010 Cramer CJ, Truhlar DG. An SCF Solvation Model for the Hydrophobic Effect and Absolute Free Energies of Aqueous Solvation. Science (New York, N.Y.). 256: 213-7. PMID 17744720 DOI: 10.1126/Science.256.5054.213  0.527
2010 Sadowsky D, McNeill K, Cramer CJ. Electronic structures of [n]-cyclacenes (n = 6-12) and short, hydrogen-capped, carbon nanotubes Faraday Discussions. 145: 507-521. DOI: 10.1039/B906882A  0.316
2010 Marenich AV, Cramer CJ, Truhlar DG. Sorting out the relative contributions of electrostatic polarization, dispersion, and hydrogen bonding to solvatochromic shifts on vertical electronic excitation energies Journal of Chemical Theory and Computation. 6: 2829-2844. DOI: 10.1021/ct100267s  0.449
2010 Cramer CJ, Truhlar DG. ChemInform Abstract: Density Functional Theory for Transition Metals and Transition Metal Chemistry Cheminform. 41. DOI: 10.1002/chin.201008219  0.414
2010 Cramer CJ, Truhlar DG. ChemInform Abstract: Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics Cheminform. 30: no-no. DOI: 10.1002/chin.199946304  0.413
2010 Sullivan MB, Brown K, Cramer CJ, Truhlar DG. ChemInform Abstract: Quantum Chemical Analysis of para-Substitution Effects on the Electronic Structure of Phenylnitrenium Ions (I) in the Gas Phase and Aqueous Solution Cheminform. 30: no-no. DOI: 10.1002/chin.199915026  0.429
2010 STORER JW, GIESEN DJ, HAWKINS GD, LYNCH GC, CRAMER CJ, TRUHLAR DG, LIOTARD DA. ChemInform Abstract: Solvation Modeling in Aqueous and Nonaqueous Solvents. New Techniques and a Reexamination of the Claisen Rearrangement. Cheminform. 26: no-no. DOI: 10.1002/chin.199506307  0.418
2010 CRAMER CJ, TRUHLAR DG. ChemInform Abstract: Structure and Reactivity in Aqueous Solution. An Overview. Cheminform. 26: no-no. DOI: 10.1002/chin.199506305  0.412
2010 CRAMER CJ, TRUHLAR DG. ChemInform Abstract: What Causes Aqueous Acceleration of the Claisen Rearrangement? Cheminform. 24: no-no. DOI: 10.1002/chin.199308111  0.397
2010 DENMARK SE, MOON Y, CRAMER CJ, DAPPEN MS, SENANAYAKE CBW. ChemInform Abstract: Intramolecular (4 + 2) Cycloadditions of Nitroalkenes with Olefins. Part 2. Cheminform. 22: no-no. DOI: 10.1002/chin.199107069  0.362
2009 Marenich AV, Cramer CJ, Truhlar DG. Universal Solvation Model Based on the Generalized Born Approximation with Asymmetric Descreening. Journal of Chemical Theory and Computation. 5: 2447-64. PMID 26616625 DOI: 10.1021/Ct900312Z  0.55
2009 Ribeiro RF, Marenich AV, Cramer CJ, Truhlar DG. Solvent Dependence of (14)N Nuclear Magnetic Resonance Chemical Shielding Constants as a Test of the Accuracy of the Computed Polarization of Solute Electron Densities by the Solvent. Journal of Chemical Theory and Computation. 5: 2284-300. PMID 26616615 DOI: 10.1021/Ct900258F  0.556
2009 Huber SM, Moughal Shahi AR, Aquilante F, Cramer CJ, Gagliardi L. What Active Space Adequately Describes Oxygen Activation by a Late Transition Metal? CASPT2 and RASPT2 Applied to Intermediates from the Reaction of O2 with a Cu(I)-α-Ketocarboxylate. Journal of Chemical Theory and Computation. 5: 2967-76. PMID 26609978 DOI: 10.1021/Ct900282M  0.636
2009 Moughal Shahi AR, Cramer CJ, Gagliardi L. Second-order perturbation theory with complete and restricted active space reference functions applied to oligomeric unsaturated hydrocarbons. Physical Chemistry Chemical Physics : Pccp. 11: 10964-72. PMID 19924332 DOI: 10.1039/B912607D  0.488
2009 Cramer CJ, Truhlar DG. Density functional theory for transition metals and transition metal chemistry. Physical Chemistry Chemical Physics : Pccp. 11: 10757-816. PMID 19924312 DOI: 10.1039/B907148B  0.511
2009 Bozoglian F, Romain S, Ertem MZ, Todorova TK, Sens C, Mola J, Rodríguez M, Romero I, Benet-Buchholz J, Fontrodona X, Cramer CJ, Gagliardi L, Llobet A. The Ru-Hbpp water oxidation catalyst. Journal of the American Chemical Society. 131: 15176-87. PMID 19791789 DOI: 10.1021/Ja9036127  0.71
2009 Kim Y, Cramer CJ, Truhlar DG. Steric effects and solvent effects on SN2 reactions. The Journal of Physical Chemistry. A. 113: 9109-14. PMID 19719294 DOI: 10.1021/Jp905429P  0.53
2009 Hong S, Hill LM, Gupta AK, Naab BD, Gilroy JB, Hicks RG, Cramer CJ, Tolman WB. Effects of electron-deficient beta-diketiminate and formazan supporting ligands on copper(I)-mediated dioxygen activation. Inorganic Chemistry. 48: 4514-23. PMID 19425614 DOI: 10.1021/Ic9002466  0.556
2009 Mantina M, Chamberlin AC, Valero R, Cramer CJ, Truhlar DG. Consistent van der Waals radii for the whole main group. The Journal of Physical Chemistry. A. 113: 5806-12. PMID 19382751 DOI: 10.1021/Jp8111556  0.737
2009 Marenich AV, Cramer CJ, Truhlar DG. Universal solvation model based on solute electron density and on a continuum model of the solvent defined by the bulk dielectric constant and atomic surface tensions. The Journal of Physical Chemistry. B. 113: 6378-96. PMID 19366259 DOI: 10.1021/Jp810292N  0.566
2009 Huber SM, Ertem MZ, Aquilante F, Gagliardi L, Tolman WB, Cramer CJ. Generating Cu(II)-oxyl/Cu(III)-oxo species from Cu(I)-alpha-ketocarboxylate complexes and O2: in silico studies on ligand effects and C-H-activation reactivity. Chemistry (Weinheim An Der Bergstrasse, Germany). 15: 4886-95. PMID 19322769 DOI: 10.1002/Chem.200802338  0.802
2009 Marenich AV, Cramer CJ, Truhlar DG. Performance of SM6, SM8, and SMD on the SAMPL1 test set for the prediction of small-molecule solvation free energies. The Journal of Physical Chemistry. B. 113: 4538-43. PMID 19253989 DOI: 10.1021/Jp809094Y  0.551
2009 Bar-Nahum I, Gupta AK, Huber SM, Ertem MZ, Cramer CJ, Tolman WB. Reduction of nitrous oxide to dinitrogen by a mixed valent tricopper-disulfido cluster. Journal of the American Chemical Society. 131: 2812-4. PMID 19206272 DOI: 10.1021/Ja808917K  0.763
2009 Huber SM, Shahi ARM, Aquilante F, Cramer CJ, Gagliardi L. What active space adequately describes oxygen activation by a late transition metal? CASPT2 and RASPT2 Applied to intermediates from the reaction of O2 with a Cu(I)-α-ketocarboxylate Journal of Chemical Theory and Computation. 5: 2967-2976. DOI: 10.1021/ct900282m  0.488
2009 Cramer CJ, Truhlar DG. Reply to Comment on "A Universal Approach to Solvation Modeling" Accounts of Chemical Research. 42: 493-497. DOI: 10.1021/Ar900004J  0.523
2009 Gherman BF, Cramer CJ. Quantum chemical studies of molecules incorporating a Cu2O2 2+ core Coordination Chemistry Reviews. 253: 723-753. DOI: 10.1016/J.Ccr.2007.11.018  0.31
2008 Marenich AV, Cramer CJ, Truhlar DG. Perspective on Foundations of Solvation Modeling: The Electrostatic Contribution to the Free Energy of Solvation. Journal of Chemical Theory and Computation. 4: 877-87. PMID 26621228 DOI: 10.1021/Ct800029C  0.502
2008 Chamberlin AC, Levitt DG, Cramer CJ, Truhlar DG. Modeling free energies of solvation in olive oil. Molecular Pharmaceutics. 5: 1064-79. PMID 19434923 DOI: 10.1021/Mp800059U  0.73
2008 Hartenbach AE, Hofstetter TB, Aeschbacher M, Sander M, Kim D, Strathmann TJ, Arnold WA, Cramer CJ, Schwarzenbach RP. Variability of nitrogen isotope fractionation during the reduction of nitroaromatic compounds with dissolved reductants. Environmental Science & Technology. 42: 8352-9. PMID 19068817 DOI: 10.1021/Es801063U  0.313
2008 Kunishita A, Scanlon JD, Ishimaru H, Honda K, Ogura T, Suzuki M, Cramer CJ, Itoh S. Reactions of copper(II)-H2O2 adducts supported by tridentate bis(2-pyridylmethyl)amine ligands: sensitivity to solvent and variations in ligand substitution. Inorganic Chemistry. 47: 8222-32. PMID 18698765 DOI: 10.1021/Ic800845H  0.725
2008 Su P, Wu W, Kelly CP, Cramer CJ, Truhlar DG. VBSM: a solvation model based on valence bond theory. The Journal of Physical Chemistry. A. 112: 12761-8. PMID 18671376 DOI: 10.1021/Jp711655K  0.72
2008 Schultz D, Biaso F, Shahi AR, Geoffroy M, Rissanen K, Gagliardi L, Cramer CJ, Nitschke JR. Helicate extension as a route to molecular wires. Chemistry (Weinheim An Der Bergstrasse, Germany). 14: 7180-5. PMID 18613173 DOI: 10.1002/Chem.200800503  0.504
2008 Chamberlin AC, Cramer CJ, Truhlar DG. Performance of SM8 on a test to predict small-molecule solvation free energies. The Journal of Physical Chemistry. B. 112: 8651-5. PMID 18582013 DOI: 10.1021/Jp8028038  0.748
2008 Lewin JL, Cramer CJ. Modified carbon pseudopotential for use in ONIOM calculations of alkyl-substituted metallocenes. The Journal of Physical Chemistry. A. 112: 12754-60. PMID 18572905 DOI: 10.1021/Jp711830A  0.715
2008 Malmqvist PA, Pierloot K, Shahi AR, Cramer CJ, Gagliardi L. The restricted active space followed by second-order perturbation theory method: theory and application to the study of CuO2 and Cu2O2 systems. The Journal of Chemical Physics. 128: 204109. PMID 18513012 DOI: 10.1063/1.2920188  0.486
2008 Cramer CJ, Truhlar DG. A universal approach to solvation modeling. Accounts of Chemical Research. 41: 760-8. PMID 18512970 DOI: 10.1021/Ar800019Z  0.567
2008 Nash JJ, Kenttämaa HI, Cramer CJ. Quantum chemical characterization of the structures, thermochemical properties, and doublet-quartet splittings of tridehydropyridinium cations. The Journal of Physical Chemistry. A. 112: 5542-53. PMID 18503288 DOI: 10.1021/Jp801582Y  0.356
2008 Hofstetter TB, Neumann A, Arnold WA, Hartenbach AE, Bolotin J, Cramer CJ, Schwarzenbach RP. Substituent effects on nitrogen isotope fractionation during abiotic reduction of nitroaromatic compounds. Environmental Science & Technology. 42: 1997-2003. PMID 18409627 DOI: 10.1021/Es702471K  0.349
2008 Wiitala KW, Tian Z, Cramer CJ, Hoye TR. A thermal decarbonylation of penam beta-lactams. The Journal of Organic Chemistry. 73: 3024-31. PMID 18348573 DOI: 10.1021/Jo7023834  0.556
2008 Cramer CJ, Gour JR, Kinal A, WÅ‚och M, Piecuch P, Shahi AR, Gagliardi L. Stereoelectronic effects on molecular geometries and state-energy splittings of ligated monocopper dioxygen complexes. The Journal of Physical Chemistry. A. 112: 3754-67. PMID 18341313 DOI: 10.1021/Jp800627E  0.542
2008 Chamberlin AC, Cramer CJ, Truhlar DG. Extension of a temperature-dependent aqueous solvation model to compounds containing nitrogen, fluorine, chlorine, bromine, and sulfur. The Journal of Physical Chemistry. B. 112: 3024-39. PMID 18281971 DOI: 10.1021/Jp076682V  0.742
2008 La Macchia G, Gagliardi L, Carlson GS, Jay AN, Davis E, Cramer CJ. Theoretical prediction of linear free energy relationships using proton nucleomers Journal of Physical Organic Chemistry. 21: 136-145. DOI: 10.1002/Poc.1297  0.498
2008 Cramer CJ, Truhlar DG. ChemInform Abstract: A Universal Approach to Solvation Modeling Cheminform. 39. DOI: 10.1002/chin.200835275  0.395
2007 Marenich AV, Olson RM, Chamberlin AC, Cramer CJ, Truhlar DG. Polarization Effects in Aqueous and Nonaqueous Solutions. Journal of Chemical Theory and Computation. 3: 2055-67. PMID 26636201 DOI: 10.1021/Ct7001539  0.743
2007 Olson RM, Marenich AV, Cramer CJ, Truhlar DG. Charge Model 4 and Intramolecular Charge Polarization. Journal of Chemical Theory and Computation. 3: 2046-54. PMID 26636200 DOI: 10.1021/Ct7001607  0.52
2007 Marenich AV, Olson RM, Kelly CP, Cramer CJ, Truhlar DG. Self-Consistent Reaction Field Model for Aqueous and Nonaqueous Solutions Based on Accurate Polarized Partial Charges. Journal of Chemical Theory and Computation. 3: 2011-33. PMID 26636198 DOI: 10.1021/Ct7001418  0.715
2007 Lanci MP, Smirnov VV, Cramer CJ, Gauchenova EV, Sundermeyer J, Roth JP. Isotopic probing of molecular oxygen activation at copper(I) sites. Journal of the American Chemical Society. 129: 14697-709. PMID 17960903 DOI: 10.1021/Ja074620C  0.317
2007 Kabelác M, Valdes H, Sherer EC, Cramer CJ, Hobza P. Benchmark RI-MP2 database of nucleic acid base trimers: performance of different density functional models for prediction of structures and binding energies. Physical Chemistry Chemical Physics : Pccp. 9: 5000-8. PMID 17851596 DOI: 10.1039/B707182E  0.65
2007 Wiitala KW, Cramer CJ, Hoye TR. Comparison of various density functional methods for distinguishing stereoisomers based on computed (1)H or (13)C NMR chemical shifts using diastereomeric penam beta-lactams as a test set. Magnetic Resonance in Chemistry : Mrc. 45: 819-29. PMID 17729215 DOI: 10.1002/Mrc.2045  0.514
2007 Lewin JL, Heppner DE, Cramer CJ. Validation of density functional modeling protocols on experimental bis(mu-oxo)/mu-eta2:eta2-peroxo dicopper equilibria. Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic Chemistry. 12: 1221-34. PMID 17710449 DOI: 10.1007/S00775-007-0290-2  0.743
2007 Winter AH, Falvey DE, Cramer CJ, Gherman BF. Benzylic cations with triplet ground states: computational studies of aryl carbenium ions, silylenium ions, nitrenium ions, and oxenium ions substituted with meta pi donors. Journal of the American Chemical Society. 129: 10113-9. PMID 17655230 DOI: 10.1021/Ja070143M  0.322
2007 Hutin M, Cramer CJ, Gagliardi L, Shahi AR, Bernardinelli G, Cerny R, Nitschke JR. Self-sorting chiral subcomponent rearrangement during crystallization. Journal of the American Chemical Society. 129: 8774-80. PMID 17592841 DOI: 10.1021/Ja070320J  0.517
2007 York JT, Llobet A, Cramer CJ, Tolman WB. Heterobimetallic dioxygen activation: synthesis and reactivity of mixed Cu-Pd and Cu-Pt bis(mu-oxo) complexes. Journal of the American Chemical Society. 129: 7990-9. PMID 17550254 DOI: 10.1021/Ja071744G  0.532
2007 Kunishita A, Teraoka J, Scanlon JD, Matsumoto T, Suzuki M, Cramer CJ, Itoh S. Aromatic hydroxylation reactivity of a mononuclear Cu(II)-alkylperoxo complex. Journal of the American Chemical Society. 129: 7248-9. PMID 17503824 DOI: 10.1021/Ja071623G  0.708
2007 Cramer CJ, Tolman WB. Mononuclear Cu-O2 complexes: geometries, spectroscopic properties, electronic structures, and reactivity. Accounts of Chemical Research. 40: 601-8. PMID 17458929 DOI: 10.1021/Ar700008C  0.519
2007 Lenevich S, Xu J, Hosokawa A, Cramer CJ, Distefano MD. Transition state analysis of model and enzymatic prenylation reactions. Journal of the American Chemical Society. 129: 5796-7. PMID 17439118 DOI: 10.1021/Ja069119J  0.349
2007 Ghigo G, Shahi AR, Gagliardi L, Solstad LM, Cramer CJ. Quantum chemical characterization of low-energy states of calicene in the gas phase and in solution. The Journal of Organic Chemistry. 72: 2823-31. PMID 17371070 DOI: 10.1021/Jo062420Y  0.519
2007 Pratt LM, Truhlar DG, Cramer CJ, Kass SR, Thompson JD, Xidos JD. Aggregation of alkyllithiums in tetrahydrofuran. The Journal of Organic Chemistry. 72: 2962-6. PMID 17358078 DOI: 10.1021/Jo062557O  0.792
2007 Follett AD, McNabb KA, Peterson AA, Scanlon JD, Cramer CJ, McNeill K. Characterization of Co-C bonding in dichlorovinylcobaloxime complexes. Inorganic Chemistry. 46: 1645-54. PMID 17286398 DOI: 10.1021/Ic0618293  0.716
2007 Kelly CP, Cramer CJ, Truhlar DG. Single-ion solvation free energies and the normal hydrogen electrode potential in methanol, acetonitrile, and dimethyl sulfoxide. The Journal of Physical Chemistry. B. 111: 408-22. PMID 17214493 DOI: 10.1021/Jp065403L  0.682
2007 Kabelác M, Sherer EC, Cramer CJ, Hobza P. DNA base trimers: empirical and quantum chemical ab initio calculations versus experiment in vacuo. Chemistry (Weinheim An Der Bergstrasse, Germany). 13: 2067-77. PMID 17146828 DOI: 10.1002/Chem.200601007  0.657
2007 Ojala CR, Ojala WH, Britton D, Cramer CJ. Three polymorphs of 4-4′-diiodobenzalazine, and 4-chloro-4′- iodo-benz-alazine Acta Crystallographica Section C: Crystal Structure Communications. 63: o518-o523. DOI: 10.1107/S0108270107034786  0.318
2007 Kabeláč M, Valdes H, Sherer EC, Cramer CJ, Hobza P. New MP2 database of nucleic acid base trimers: How well reproduce DFT methods structure and binding energies? Aip Conference Proceedings. 963: 1244-1247. DOI: 10.1063/1.2835974  0.559
2007 Cramer CJ, Kinal A, Włoch M, Piecuch P, Gagliardi L. Erratum: Theoretical character-ization of end-on and side-on peroxide coordination in ligated Cu2O2 models (Journal of Physical Chemistry A (2006) 110A (11557-11568)) Journal of Physical Chemistry A. 111. DOI: 10.1021/Jp0731295  0.444
2007 Cramer CJ, Włoch M, Piecuch P, Puzzarini C, Gagliardi L. Erratum: Theoretical models on the Cu2O2 torture track: Mechanistic implications for oxytyrosinase and small-molecule analogues (Journal of Physical Chemistry A (2006) 110A (1991-2004)) Journal of Physical Chemistry A. 111. DOI: 10.1021/Jp073128C  0.44
2007 Jaque P, Marenich AV, Cramer CJ, Truhlar DG. Computational electrochemistry: The aqueous Ru3+|Ru2+ reduction potential Journal of Physical Chemistry C. 111: 5783-5799. DOI: 10.1021/Jp066765W  0.567
2007 Truhlar DG, Cramer CJ, Lewis A, Bumpus JA. J. Chem. Educ. 2004, 81, 596–604 Journal of Chemical Education. 84: 934. DOI: 10.1021/Ed084P934.1  0.427
2007 Marenich AV, Olson RM, Chamberlin AC, Cramer CJ, Truhlar DG. Polarization effects in aqueous and nonaqueous solutions Journal of Chemical Theory and Computation. 3: 2055-2067. DOI: 10.1021/ct7001539  0.687
2007 Wiitala KW, Al-Rashid ZF, Dvornikovs V, Hoye TR, Cramer CJ. Evaluation of various DFT protocols for computing1H and 13C chemical shifts to distinguish stereoisomers: Diastereomeric 2-, 3-, and 4-methylcyclohexanols as a test set Journal of Physical Organic Chemistry. 20: 345-354. DOI: 10.1002/Poc.1151  0.534
2006 Wiitala KW, Hoye TR, Cramer CJ. Hybrid Density Functional Methods Empirically Optimized for the Computation of (13)C and (1)H Chemical Shifts in Chloroform Solution. Journal of Chemical Theory and Computation. 2: 1085-92. PMID 26633067 DOI: 10.1021/Ct6001016  0.532
2006 Schultz NE, Gherman BF, Cramer CJ, Truhlar DG. PdnCO (n = 1,2): accurate Ab initio bond energies, geometries, and dipole moments and the applicability of density functional theory for fuel cell modeling. The Journal of Physical Chemistry. B. 110: 24030-46. PMID 17125374 DOI: 10.1021/Jp064467T  0.751
2006 Gagliardi L, Cramer CJ. Quantum chemical characterization of the bonding of N-heterocyclic carbenes to Cp2MI compounds [M = Ce(III), U(III)]. Inorganic Chemistry. 45: 9442-7. PMID 17083245 DOI: 10.1021/Ic061306V  0.528
2006 Hill LM, Gherman BF, Aboelella NW, Cramer CJ, Tolman WB. Electronic tuning of beta-diketiminate ligands with fluorinated substituents: effects on the O2-reactivity of mononuclear Cu(I) complexes. Dalton Transactions (Cambridge, England : 2003). 4944-53. PMID 17047744 DOI: 10.1039/B609939D  0.523
2006 Heppner DE, Gherman BF, Tolman WB, Cramer CJ. Can an ancillary ligand lead to a thermodynamically stable end-on 1 : 1 Cu-O2 adduct supported by a beta-diketiminate ligand? Dalton Transactions (Cambridge, England : 2003). 4773-82. PMID 17033702 DOI: 10.1039/B608980A  0.531
2006 Cramer CJ, Kinal A, WÅ‚och M, Piecuch P, Gagliardi L. Theoretical characterization of end-on and side-on peroxide coordination in ligated Cu2O2 models. The Journal of Physical Chemistry. A. 110: 11557-68. PMID 17020270 DOI: 10.1021/Jp064232H  0.507
2006 Gherman BF, Tolman WB, Cramer CJ. Characterization of the structure and reactivity of monocopper-oxygen complexes supported by beta-diketiminate and anilido-imine ligands. Journal of Computational Chemistry. 27: 1950-61. PMID 17019721 DOI: 10.1002/Jcc.20502  0.518
2006 Nash JJ, Kenttämaa HI, Cramer CJ. Quantum chemical characterization of the vertical electron affinities of didehydroquinolinium and didehydroisoquinolinium cations. The Journal of Physical Chemistry. A. 110: 10309-15. PMID 16928123 DOI: 10.1021/Jp062857+  0.383
2006 Pigliucci A, Nikolov P, Rehaman A, Gagliardi L, Cramer CJ, Vauthey E. Early excited state dynamics of 6-styryl-substituted pyrylium salts exhibiting dual fluorescence. The Journal of Physical Chemistry. A. 110: 9988-94. PMID 16913670 DOI: 10.1021/Jp063214X  0.453
2006 Kelly CP, Cramer CJ, Truhlar DG. Aqueous solvation free energies of ions and ion-water clusters based on an accurate value for the absolute aqueous solvation free energy of the proton. The Journal of Physical Chemistry. B. 110: 16066-81. PMID 16898764 DOI: 10.1021/Jp063552Y  0.686
2006 Britton D, Cramer CJ. 2-Formylbenzonitrile. Acta Crystallographica. Section C, Crystal Structure Communications. 62: o307-9. PMID 16763311 DOI: 10.1107/S0108270106013138  0.345
2006 Chamberlin AC, Cramer CJ, Truhlar DG. Predicting aqueous free energies of solvation as functions of temperature. The Journal of Physical Chemistry. B. 110: 5665-75. PMID 16539512 DOI: 10.1021/Jp057264Y  0.746
2006 Aboelella NW, Gherman BF, Hill LM, York JT, Holm N, Young VG, Cramer CJ, Tolman WB. Effects of thioether substituents on the O2 reactivity of beta-diketiminate-Cu(I) complexes: probing the role of the methionine ligand in copper monooxygenases. Journal of the American Chemical Society. 128: 3445-58. PMID 16522125 DOI: 10.1021/Ja057745V  0.521
2006 Cee VJ, Cramer CJ, Evans DA. Theoretical investigation of enolborane addition to alpha-heteroatom-substituted aldehydes. Relevance of the Cornforth and polar Felkin-Anh models for asymmetric induction. Journal of the American Chemical Society. 128: 2920-30. PMID 16506771 DOI: 10.1021/Ja0555670  0.341
2006 Kelly CP, Cramer CJ, Truhlar DG. Adding explicit solvent molecules to continuum solvent calculations for the calculation of aqueous acid dissociation constants. The Journal of Physical Chemistry. A. 110: 2493-9. PMID 16480309 DOI: 10.1021/Jp055336F  0.705
2006 Cramer CJ, WÅ‚och M, Piecuch P, Puzzarini C, Gagliardi L. Theoretical models on the Cu2O2 torture track: mechanistic implications for oxytyrosinase and small-molecule analogues. The Journal of Physical Chemistry. A. 110: 1991-2004. PMID 16451035 DOI: 10.1021/Jp056791E  0.552
2006 Phillips JA, Halfen JA, Wrass JP, Knutson CC, Cramer CJ. Large gas-solid structural differences in complexes of haloacetonitriles with boron trifluoride. Inorganic Chemistry. 45: 722-31. PMID 16411708 DOI: 10.1021/Ic051491X  0.304
2006 Kormos BL, Cramer CJ, Gladfelter WL. Pseudo-two-dimensional structures (HXYH)3n2H6n (XY = GaN, SiC, GeC, SiSi, or GeGe; n = 1-3): density functional characterization of structures and energetics. The Journal of Physical Chemistry. A. 110: 494-502. PMID 16405321 DOI: 10.1021/Jp051885+  0.71
2006 Gherman BF, Heppner DE, Tolman WB, Cramer CJ. Models for dioxygen activation by the CuB site of dopamine beta-monooxygenase and peptidylglycine alpha-hydroxylating monooxygenase. Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic Chemistry. 11: 197-205. PMID 16344970 DOI: 10.1007/S00775-005-0066-5  0.537
2006 Lewin JL, Woodrum NL, Cramer CJ. Density functional characterization of methane metathesis in ansa-[bis(η5-2-indenyl)methane]ML complexes [M = Sc, Y, Lu; L = CH3, CH2C(CH3)3] Organometallics. 25: 5906-5912. DOI: 10.1021/Om0606237  0.732
2006 Woodrum NL, Cramer CJ. Density Functional Characterization of Methane Metathesis with Cp*2MR (M = Sc, Y, Lu; R = Me, tBuCH2). Structural and Kinetic Consequences of Alkyl Steric Bulk Organometallics. 25: 68-73. DOI: 10.1021/Om050720K  0.361
2006 Wiitala KW, Hoye TR, Cramer CJ. Hybrid density functional methods empirically optimized for the computation of 13C and 1H chemical shifts in chloroform solution Journal of Chemical Theory and Computation. 2: 1085-1092. DOI: 10.1021/ct6001016  0.454
2006 Buck-Koehntop BA, Porcelli F, Lewin JL, Cramer CJ, Veglia G. Biological chemistry of organotin compounds: Interactions and dealkylation by dithiols Journal of Organometallic Chemistry. 691: 1748-1755. DOI: 10.1016/J.Jorganchem.2005.12.047  0.695
2006 Cramer CJ, Truhlar DG. New perspectives in theoretical chemistry Theoretical Chemistry Accounts. 116: 1. DOI: 10.1007/S00214-005-0040-X  0.466
2005 Phillips JA, Cramer CJ. Quantum Chemical Characterization of the Structural and Energetic Properties of HCN-BF3. Journal of Chemical Theory and Computation. 1: 827-33. PMID 26641898 DOI: 10.1021/Ct0501248  0.352
2005 Giese TJ, Sherer EC, Cramer CJ, York DM. A Semiempirical Quantum Model for Hydrogen-Bonded Nucleic Acid Base Pairs. Journal of Chemical Theory and Computation. 1: 1275-85. PMID 26631671 DOI: 10.1021/Ct050102L  0.635
2005 Kelly CP, Cramer CJ, Truhlar DG. SM6:  A Density Functional Theory Continuum Solvation Model for Calculating Aqueous Solvation Free Energies of Neutrals, Ions, and Solute-Water Clusters. Journal of Chemical Theory and Computation. 1: 1133-52. PMID 26631657 DOI: 10.1021/Ct050164B  0.706
2005 Nash JJ, Kenttämaa HI, Cramer CJ. Quantum chemical characterization of the structures, thermochemical properties, and singlet-triplet splittings of didehydroquinolinium and didehydroisoquinolinium ions. The Journal of Physical Chemistry. A. 109: 10348-56. PMID 16833330 DOI: 10.1021/Jp053774G  0.317
2005 Seckute J, Menke JL, Emnett RJ, Patterson EV, Cramer CJ. Ab initio molecular orbital and density functional studies on the solvolysis of sarin and O,S-dimethyl methylphosphonothiolate, a VX-like compound. The Journal of Organic Chemistry. 70: 8649-60. PMID 16238293 DOI: 10.1021/Jo0502706  0.334
2005 Kinsinger CR, Gherman BF, Gagliardi L, Cramer CJ. How useful are vibrational frequencies of isotopomeric O2 fragments for assessing local symmetry? Some simple systems and the vexing case of a galactose oxidase model. Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic Chemistry. 10: 778-89. PMID 16187071 DOI: 10.1007/S00775-005-0026-0  0.713
2005 Reynolds AM, Gherman BF, Cramer CJ, Tolman WB. Characterization of a 1:1 Cu-O2 adduct supported by an anilido imine ligand. Inorganic Chemistry. 44: 6989-97. PMID 16180861 DOI: 10.1021/Ic050280P  0.527
2005 Osako T, Nagatomo S, Kitagawa T, Cramer CJ, Itoh S. Kinetics and DFT studies on the reaction of copper(II) complexes and H2O2. Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic Chemistry. 10: 581-90. PMID 16133201 DOI: 10.1007/S00775-005-0005-5  0.34
2005 Seefelder M, Heubes M, Quast H, Edwards WD, Armantrout JR, Williams RV, Cramer CJ, Goren AC, Hrovat DA, Borden WT. Experimental and theoretical study of stabilization of delocalized forms of semibullvalenes and barbaralanes by dipolar and polarizable solvents. Observation of a delocalized structure that is lower in free energy than the localized form. The Journal of Organic Chemistry. 70: 3437-49. PMID 15844976 DOI: 10.1021/Jo0502089  0.35
2005 Nash JJ, Nizzi KE, Adeuya A, Yurkovich MJ, Cramer CJ, Kenttämaa HI. Demonstration of tunable reactivity for meta-benzynes. Journal of the American Chemical Society. 127: 5760-1. PMID 15839653 DOI: 10.1021/Ja0449473  0.307
2005 Kormos BL, Jegier JA, Ewbank PC, Pernisz U, Young VG, Cramer CJ, Gladfelter WL. Oligomeric rods of alkyl- and hydridogallium imides. Journal of the American Chemical Society. 127: 1493-503. PMID 15686383 DOI: 10.1021/Ja045149F  0.724
2005 Giese TJ, Sherer EC, Cramer CJ, York DM. A semiempirical quantum model for hydrogen-bonded nucleic acid base pairs Journal of Chemical Theory and Computation. 1: 1275-1285. DOI: 10.1021/ct050102l  0.556
2005 Kelly CP, Cramer CJ, Truhlar DG. Accurate partial atomic charges for high-energy molecules using class IV charge models with the MIDI! basis set Theoretical Chemistry Accounts. 113: 133-151. DOI: 10.1007/S00214-004-0624-X  0.707
2005 Thompson JD, Cramer CJ, Truhlar DG. Density-functional theory and hybrid density-functional theory continuum solvation models for aqueous and organic solvents: universal SM5.43 and SM5.43R solvation models for any fraction of Hartree-Fock exchange Theoretical Chemistry Accounts. 113: 107-131. DOI: 10.1007/S00214-004-0614-Z  0.677
2005 Ghigo G, Ciofalo M, Gagliardi L, La Manna G, Cramer CJ. The electronic spectra of 2-(2′-hydroxybenzoyl)pyrrole and 2-(2′-methoxybenzoyl)pyrrole: a theoretical study Journal of Physical Organic Chemistry. 18: 1099-1106. DOI: 10.1002/Poc.972  0.502
2004 Lewin JL, Cramer CJ. Rapid quantum mechanical models for the computational estimation of C-H bond dissociation energies as a measure of metabolic stability. Molecular Pharmaceutics. 1: 128-35. PMID 15832509 DOI: 10.1021/Mp049977R  0.735
2004 Aboelella NW, Kryatov SV, Gherman BF, Brennessel WW, Young VG, Sarangi R, Rybak-Akimova EV, Hodgson KO, Hedman B, Solomon EI, Cramer CJ, Tolman WB. Dioxygen activation at a single copper site: structure, bonding, and mechanism of formation of 1:1 Cu-O2 adducts. Journal of the American Chemical Society. 126: 16896-911. PMID 15612729 DOI: 10.1021/Ja045678J  0.516
2004 Gherman BF, Cramer CJ. Modeling the peroxide/superoxide continuum in 1:1 side-on adducts of O2 with Cu. Inorganic Chemistry. 43: 7281-3. PMID 15530076 DOI: 10.1021/Ic049958B  0.357
2004 Winter AH, Falvey DE, Cramer CJ. Effect of meta electron-donating groups on the electronic structure of substituted phenyl nitrenium ions. Journal of the American Chemical Society. 126: 9661-8. PMID 15291569 DOI: 10.1021/Ja047677X  0.332
2004 Aboelella NW, York JT, Reynolds AM, Fujita K, Kinsinger CR, Cramer CJ, Riordan CG, Tolman WB. Mixed metal bis(mu-oxo) complexes with [CuM(mu-O)2]n+(M = Ni(III) or Pd(II)) cores. Chemical Communications (Cambridge, England). 1716-7. PMID 15278152 DOI: 10.1039/B404640D  0.728
2004 Zhang D, Xu J, Alcazar-Roman L, Greenman L, Cramer CJ, Hillmver MA, Tolman WB. Isotactic polymers with alternating lactic acid and oxetane subunits from the endoentropic polymerization of a 14-membered ring Macromolecules. 37: 5274-5281. DOI: 10.1021/Ma049571S  0.481
2004 Thompson JD, Cramer CJ, Truhlar DG. New Universal Solvation Model and Comparison of the Accuracy of the SM5.42R, SM5.43R, C-PCM, D-PCM, and IEF-PCM Continuum Solvation Models for Aqueous and Organic Solvation Free Energies and for Vapor Pressures The Journal of Physical Chemistry A. 108: 6532-6542. DOI: 10.1021/Jp0496295  0.654
2004 Kalinowski JA, Lesyng B, Thompson JD, Cramer CJ, Truhlar DG. Class IV Charge Model for the Self-Consistent Charge Density-Functional Tight-Binding Method The Journal of Physical Chemistry A. 108: 2545-2549. DOI: 10.1021/Jp037288+  0.637
2004 Kelly CP, Cramer CJ, Truhlar DG. Predicting Adsorption Coefficients at Air−Water Interfaces Using Universal Solvation and Surface Area Models The Journal of Physical Chemistry B. 108: 12882-12897. DOI: 10.1021/Jp037210T  0.676
2004 Truhlar DG, Cramer CJ, Lewis A, Bumpus JA. Molecular Modeling of Environmentally Important Processes: Reduction Potentials Journal of Chemical Education. 81: 596. DOI: 10.1021/Ed081P596  0.522
2004 Winget P, Cramer CJ, Truhlar DG. Computation of equilibrium oxidation and reduction potentials for reversible and dissociative electron-transfer reactions in solution Theoretical Chemistry Accounts. 112: 217-227. DOI: 10.1007/S00214-004-0577-0  0.742
2004 Sherer EC, Cramer CJ. Structural and dynamic variations in DNA hexamers containing T-T and F-F single and tandem internal mispairs Theoretical Chemistry Accounts. 111: 311-327. DOI: 10.1007/S00214-003-0534-3  0.566
2004 Kormos BL, Liebman JF, Cramer CJ. 298 K enthalpies of formation of monofluorinated alkanes: Theoretical predictions for methyl, ethyl, isopropyl and tert-butyl fluoride Journal of Physical Organic Chemistry. 17: 656-664. DOI: 10.1002/Poc.801  0.685
2003 Kormos BL, Cramer CJ. Pi bonding and negative hyperconjugation in mono-, di-, and triaminoborane, -alane, -gallane, and -indane. Inorganic Chemistry. 42: 6691-700. PMID 14552621 DOI: 10.1021/Ic034584S  0.716
2003 Kormos BL, Cramer CJ. Solvation effects on alternative nucleophilic substitution reaction paths for chloride/allyl chloride and gamma-methylated congeners. The Journal of Organic Chemistry. 68: 6375-86. PMID 12895074 DOI: 10.1021/Jo034527G  0.717
2003 Thompson JD, Cramer CJ, Truhlar DG. Parameterization of charge model 3 for AM1, PM3, BLYP, and B3LYP. Journal of Computational Chemistry. 24: 1291-304. PMID 12827670 DOI: 10.1002/Jcc.10244  0.676
2003 Luo B, Cramer CJ, Gladfelter WL. Gallium and indium hydrazides. Molecular and electronic structure of In[N(SiMe3)NMe2]3 and related compounds. Inorganic Chemistry. 42: 3431-7. PMID 12767178 DOI: 10.1021/Ic020693F  0.365
2003 Cramer CJ, Tolman WB, Theopold KH, Rheingold AL. Variable character of O-O and M-O bonding in side-on (eta(2)) 1:1 metal complexes of O2. Proceedings of the National Academy of Sciences of the United States of America. 100: 3635-40. PMID 12634422 DOI: 10.1073/Pnas.0535926100  0.502
2003 Curutchet C, Cramer CJ, Truhlar DG, Ruiz-López MF, Rinaldi D, Orozco M, Luque FJ. Electrostatic component of solvation: comparison of SCRF continuum models. Journal of Computational Chemistry. 24: 284-97. PMID 12548720 DOI: 10.1002/Jcc.10143  0.547
2003 Price JM, Nizzi KE, Campbell JL, Kenttämaa HI, Seierstad M, Cramer CJ. Experimental and theoretical characterization of the 3,5-didehydrobenzoate anion: a negatively charged meta-benzyne. Journal of the American Chemical Society. 125: 131-40. PMID 12515514 DOI: 10.1021/Ja021112O  0.734
2003 Sherer EC, York DM, Cramer CJ. Fast approximate methods for calculating nucleic acid base pair interaction energies. Journal of Computational Chemistry. 24: 57-67. PMID 12483675 DOI: 10.1002/Jcc.10150  0.638
2003 Thompson JD, Cramer CJ, Truhlar DG. Predicting aqueous solubilities from aqueous free energies of solvation and experimental or calculated vapor pressures of pure substances The Journal of Chemical Physics. 119: 1661-1670. DOI: 10.1063/1.1579474  0.648
2003 Sherer EC, Cramer CJ. Quantum chemical characterization of methane metathesis in L2MCH3 (L = H, Cl, Cp, Cp*; M = Sc, Y, Lu) Organometallics. 22: 1682-1689. DOI: 10.1021/Om0209632  0.639
2003 Brom JM, Schmitz BJ, Thompson JD, Cramer CJ, Truhlar DG. A Class IV Charge Model for Boron Based on Hybrid Density Functional Theory The Journal of Physical Chemistry A. 107: 6483-6488. DOI: 10.1021/Jp0301002  0.66
2003 Cramer CJ, Kinsinger CR, Pak Y. Mechanism of intramolecular C-H bond activation in [(LCu) 2(μ-O)2]2+ (L = 1,4,7-trialkyl-1,4,7-triazacyclononane): Quantum mechanical/molecular mechanical modeling Journal of Molecular Structure: Theochem. 632: 111-120. DOI: 10.1016/S0166-1280(03)00292-6  0.692
2003 Dahlke EE, Cramer CJ. Prediction of tautomeric preferences and pKa values for oxyluciferin and its constituent heterocycles Journal of Physical Organic Chemistry. 16: 336-347. DOI: 10.1002/Poc.634  0.717
2003 Brom JM, Schmitz BJ, Thompson JD, Cramer CJ, Truhlar DG. A Class IV Charge Model for Boron Based on Hybrid Density Functional Theory. Cheminform. 34. DOI: 10.1002/chin.200343006  0.606
2002 Sherer EC, Kinsinger CR, Kormos BL, Thompson JD, Cramer CJ. Electronic structure and bonding in hexacoordinate silyl-palladium complexes. Angewandte Chemie (International Ed. in English). 41: 1953-6. PMID 19750644 DOI: 10.1002/1521-3773(20020603)41:11<1953::Aid-Anie1953>3.0.Co;2-H  0.784
2002 Pratt LM, Ramachandran B, Xidos JD, Cramer CJ, Truhlar DG. Structures and aggregation states of fluoromethyllithium and chloromethyllithium carbenoids in the gas phase and in ethereal solvent. The Journal of Organic Chemistry. 67: 7607-12. PMID 12398479 DOI: 10.1021/Jo026022G  0.795
2002 Seierstad M, Kinsinger CR, Cramer CJ. Design optimization of 1,3-diphospha-2,4-diboretane diradicals. Angewandte Chemie (International Ed. in English). 41: 3894-6. PMID 12386883 DOI: 10.1002/1521-3773(20021018)41:20<3894::Aid-Anie3894>3.0.Co;2-Z  0.751
2002 Arnold WA, Winget P, Cramer CJ. Reductive dechlorination of 1,1,2,2-tetrachloroethane. Environmental Science & Technology. 36: 3536-41. PMID 12214646 DOI: 10.1021/Es025655+  0.681
2002 Aboelella NW, Lewis EA, Reynolds AM, Brennessel WW, Cramer CJ, Tolman WB. Snapshots of dioxygen activation by copper: the structure of a 1:1 Cu/O(2) adduct and its use in syntheses of asymmetric Bis(mu-oxo) complexes. Journal of the American Chemical Society. 124: 10660-1. PMID 12207513 DOI: 10.1021/Ja027164V  0.531
2002 Beuning PJ, Nagan MC, Cramer CJ, Musier-Forsyth K, Gelpí JL, Bashford D. Efficient aminoacylation of the tRNA(Ala) acceptor stem: dependence on the 2:71 base pair. Rna (New York, N.Y.). 8: 659-70. PMID 12022232 DOI: 10.1017/S1355838202020277  0.759
2002 Urnius E, Brennessel WW, Cramer CJ, Ellis JE, Schleyer Pv. A carbon-free sandwich complex [(P5)2Ti]2-. Science (New York, N.Y.). 295: 832-4. PMID 11823635 DOI: 10.1126/Science.1067325  0.333
2002 Thompson JD, Xidos JD, Sonbuchner TM, Cramer CJ, Truhlar DG. More reliable partial atomic charges when using diffuse basis sets Physchemcomm. 5: 117-134. DOI: 10.1039/B206369G  0.787
2002 Winget P, Thompson JD, Xidos JD, Cramer CJ, Truhlar DG. Charge model 3: A class IV charge model based on hybrid density functional theory with variable exchange Journal of Physical Chemistry A. 106: 10707-10717. DOI: 10.1021/Jp021917I  0.786
2002 Winget P, Thompson JD, Cramer CJ, Truhlar DG. Parametrization of a universal solvation model for molecules containing silicon Journal of Physical Chemistry A. 106: 5160-5168. DOI: 10.1021/Jp020277G  0.779
2002 French AD, Johnson GP, Kelterer AM, Dowd MK, Cramer CJ. Quantum mechanics studies of the intrinsic conformation of trehalose Journal of Physical Chemistry A. 106: 4988-4997. DOI: 10.1021/Jp020126D  0.36
2002 Sherer EC, Cramer CJ. Internal loop-helix coupling in the dynamics of the RNA duplex (GC*C*AGUUCGCUGGC)2 Journal of Physical Chemistry B. 106: 5075-5085. DOI: 10.1021/Jp014494D  0.6
2002 Cramer CJ, Truhlar DG. Systematic nomenclature of organic chemistry, D. Hellwinkel, Springer-Verlag, Berlin Heidelberg New York, 2001, 35 tables, 228 pages, soft-cover, $ 19.95 Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 107: 116-116. DOI: 10.1007/S00214-001-0307-9  0.44
2002 Kormos BL, Cramer CJ. Adiabatic connection method for X- + RX nucleophilic substitution reactions (X = F, Cl) Journal of Physical Organic Chemistry. 15: 712-720. DOI: 10.1002/Poc.548  0.714
2002 Sherer EC, Kinsinger CR, Kormos BL, Thompson JD, Cramer CJ. Electronic Structure and Bonding in Hexacoordinate Silyl–Palladium Complexes Support from the National Science Foundation (CHE-9876792) is gratefully acknowledged. Angewandte Chemie. 114: 2033. DOI: 10.1002/1521-3757(20020603)114:11<2033::Aid-Ange2033>3.0.Co;2-5  0.782
2001 Parks JM, Ford GP, Cramer CJ. Quantum chemical characterization of the reactions of guanine with the phenylnitrenium ion. The Journal of Organic Chemistry. 66: 8997-9004. PMID 11749633 DOI: 10.1021/Jo016066+  0.342
2001 Cramer CJ, Harmata M, Rashatasakhon P. Intramolecular 4 + 3 cycloadditions. Theoretical and experimental evaluation of endo/exo preferences of a cyclopentenyl cation. The Journal of Organic Chemistry. 66: 5641-4. PMID 11485500 DOI: 10.1021/Jo015695G  0.521
2001 Patterson EV, Cramer CJ, Truhlar DG. Reductive dechlorination of hexachloroethane in the environment: mechanistic studies via computational electrochemistry. Journal of the American Chemical Society. 123: 2025-31. PMID 11456825 DOI: 10.1021/Ja0035349  0.555
2001 Johnson WT, Cramer CJ. Influence of hydroxyl substitution on benzyne properties. quantum chemical characterization of the didehydrophenols. Journal of the American Chemical Society. 123: 923-8. PMID 11456626 DOI: 10.1021/Ja002250L  0.354
2001 Cramer CJ, Kormos BL, Seierstad M, Sherer EC, Winget P. Biradical and zwitterionic cyclizations of oxy-substituted enyne-allenes. Organic Letters. 3: 1881-4. PMID 11405735 DOI: 10.1021/Ol015935E  0.777
2001 Cramer CJ, Thompson J. Quantum Chemical Characterization of Singlet and Triplet Didehydroindenes The Journal of Physical Chemistry A. 105: 2091-2098. DOI: 10.1021/Jp004379N  0.569
2001 Cramer CJ, Kormos BL, Winget P, Audette VM, Beebe JM, Brauer CS, Burdick WR, Cochran EW, Eklov BL, Giese TJ, Jun Y, Kesavan LSD, Kinsinger CR, Minyaev ME, Rajamani R, et al. A Cooperative Molecular Modeling Exercise—The Hypersurface as Classroom Journal of Chemical Education. 78: 1202. DOI: 10.1021/Ed078P1202  0.777
2001 Brown RC, Cramer CJ, Roberts JT. An ab initio electronic structure study of methyl adsorption and reaction on cluster models for the diamond surface Diamond and Related Materials. 10: 39-47. DOI: 10.1016/S0925-9635(00)00370-8  0.313
2001 Cramer CJ, Pak Y. Transition state for intramolecular C-H bond cleavage in [(LCu)2(μ-O)2]2+ (L = 1,4,7-tribenzyl-1,4,7-triazacyclononane) Theoretical Chemistry Accounts. 105: 477-480. DOI: 10.1007/S002140000238  0.362
2001 Johnson WTG, Sullivan MB, Cramer CJ. meta andpara substitution effects on the electronic state energies and ring-expansion reactivities of phenylnitrenes International Journal of Quantum Chemistry. 85: 492-508. DOI: 10.1002/Qua.1518  0.533
2001 French AD, Johnson GP, Kelterer AM, Dowd MK, Cramer CJ. QM/MM distortion energies in Di- and oligosaccharides complexed with proteins International Journal of Quantum Chemistry. 84: 416-425. DOI: 10.1002/Qua.1111  0.308
2001 Johnson WTG, Cramer CJ. Substituent effects on benzyne electronic structures Journal of Physical Organic Chemistry. 14: 597-603. DOI: 10.1002/Poc.402  0.302
2001 Cramer CJ, Kelterer A, French AD. When anomeric effects collide Journal of Computational Chemistry. 22: 1194-1204. DOI: 10.1002/Jcc.1077  0.333
2001 Sherer EC, Cramer CJ. Quantum chemical characterization of the cytosine: 2-aminopurine base pair Journal of Computational Chemistry. 22: 1167-1179. DOI: 10.1002/Jcc.1075  0.626
2001 French AD, Kelterer AM, Johnson GP, Dowd MK, Cramer CJ. HF/6-31G* Energy Surfaces for Disaccharide Analogs Journal of Computational Chemistry. 22: 65-78. DOI: 10.1002/1096-987X(20010115)22:1<65::Aid-Jcc7>3.0.Co;2-R  0.332
2000 French AD, Kelterer AM, Johnson GP, Dowd MK, Cramer CJ. Constructing and evaluating energy surfaces of crystalline disaccharides. Journal of Molecular Graphics & Modelling. 18: 95-107. PMID 10994513 DOI: 10.1016/S1093-3263(00)00041-3  0.312
2000 French AD, Kelterer AM, Cramer CJ, Johnson GP, Dowd MK. A QM/MM analysis of the conformations of crystalline sucrose moieties. Carbohydrate Research. 326: 305-22. PMID 10890277 DOI: 10.1016/S0008-6215(00)00051-3  0.325
2000 Nagan MC, Beuning P, Musier-Forsyth K, Cramer CJ. Importance of discriminator base stacking interactions: molecular dynamics analysis of A73 microhelix(Ala) variants. Nucleic Acids Research. 28: 2527-34. PMID 10871402 DOI: 10.1093/Nar/28.13.2527  0.764
2000 Zhu T, Li J, Hawkins GD, Cramer CJ, Truhlar DG. Erratum: “Density functional solvation model based on CM2 atomic charges” [J. Chem. Phys. 109, 9117 (1998); 111, 5624 (E) (1999)] The Journal of Chemical Physics. 113: 3930-3930. DOI: 10.1063/1.1286968  0.491
2000 Winget P, Weber EJ, Cramer CJ, Truhlar DG. Computational electrochemistry: Aqueous one-electron oxidation potentials for substituted anilines Physical Chemistry Chemical Physics. 2: 1231-1239. DOI: 10.1039/A909076B  0.737
2000 Li J, Zhu T, Cramer CJ, Truhlar DG. A Universal Solvation Model Based on Class IV Charges and the Intermediate Neglect of Differential Overlap for the Spectroscopy Molecular Orbital Method The Journal of Physical Chemistry A. 104: 2178-2182. DOI: 10.1021/Jp991858H  0.532
2000 Holland PL, Cramer CJ, Wilkinson EC, Mahapatra S, Rodgers KR, Itoh S, Taki M, Fukuzumi S, Que L, Tolman WB. Resonance Raman spectroscopy as a probe of the bis(μ-oxo)dicopper core Journal of the American Chemical Society. 122: 792-802. DOI: 10.1021/Ja992003L  0.509
2000 Srivastava S, Ruane PH, Toscano JP, Sullivan MB, Cramer CJ, Chiapperino D, Reed EC, Falvey DE. Structures of reactive nitrenium ions: Time-resolved infrared laser flash photolysis and computational studies of substituted N-methyl-N-arylnitrenium ions Journal of the American Chemical Society. 122: 8271-8278. DOI: 10.1021/Ja001184K  0.464
2000 Winget P, Cramer CJ, Truhlar DG. Prediction of soil sorption coefficients using a universal solvation model Environmental Science and Technology. 34: 4733-4740. DOI: 10.1021/Es0009065  0.717
2000 Debbert SL, Cramer CJ. Systematic comparison of the benzynes, pyridynes, and pyridynium cations and characterization of the Bergman cyclization of Z-but-1-en-3-yn-1-y1 isonitrile to the meta diradical 2,4-pyridyne International Journal of Mass Spectrometry. 201: 1-15. DOI: 10.1016/S1387-3806(00)00160-3  0.36
2000 Cramer C, Truhlar D. A new century of theoretical chemistry Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 103: 167-167. DOI: 10.1007/s002149900104  0.393
2000 Cramer CJ. Sugar anomerism - a short and sweet digression Perspective on "The application of ab initio molecular orbital theory to the anomeric effect" Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 103: 308-310. DOI: 10.1007/S002149900068  0.317
2000 Li J, Cramer CJ, Truhlar DG. Two-response-time model based on CM2/INDO/S2 electrostatic potentials for the dielectric polarization component of solvatochromic shifts on vertical excitation energies International Journal of Quantum Chemistry. 77: 264-280. DOI: 10.1002/(Sici)1097-461X(2000)77:1<264::Aid-Qua24>3.0.Co;2-J  0.558
2000 Dolney DM, Hawkins GD, Winget P, Liotard DA, Cramer CJ, Truhlar DG. Universal solvation model based on conductor-like screening model Journal of Computational Chemistry. 21: 340-366. DOI: 10.1002/(Sici)1096-987X(20000415)21:5<340::Aid-Jcc2>3.0.Co;2-M  0.743
1999 Li J, Cramer CJ, Truhlar DG. Application of a universal solvation model to nucleic acid bases: comparison of semiempirical molecular orbital theory, ab initio Hartree-Fock theory, and density functional theory. Biophysical Chemistry. 78: 147-55. PMID 17030308 DOI: 10.1016/S0301-4622(98)00228-2  0.565
1999 Cramer CJ, Truhlar DG. Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics. Chemical Reviews. 99: 2161-2200. PMID 11849023 DOI: 10.1021/Cr960149M  0.478
1999 Cramer CJ, Hillmyer MA. Perfluorocarbenes Produced by Thermal Cracking. Barriers to Generation and Rearrangement. The Journal of Organic Chemistry. 64: 4850-4859. PMID 11674561 DOI: 10.1021/Jo990248A  0.326
1999 Li J, Williams B, Cramer CJ, Truhlar DG. Erratum: “A class IV charge model for molecular excited states” [J. Chem. Phys. 110, 724 (1999)] The Journal of Chemical Physics. 111: 5624-5624. DOI: 10.1063/1.479828  0.486
1999 Zhu T, Li J, Hawkins GD, Cramer CJ, Truhlar DG. Erratum: “Density functional solvation model based on CM2 atomic charges” [J. Chem. Phys. 109, 9117 (1998)] The Journal of Chemical Physics. 111: 5624-5624. DOI: 10.1063/1.479820  0.499
1999 Li J, Xing J, Cramer CJ, Truhlar DG. Accurate dipole moments from Hartree–Fock calculations by means of class IV charges The Journal of Chemical Physics. 111: 885-892. DOI: 10.1063/1.479199  0.646
1999 Zhu T, Li J, Liotard DA, Cramer CJ, Truhlar DG. Analytical energy gradients of a self-consistent reaction-field solvation model based on CM2 atomic charges The Journal of Chemical Physics. 110: 5503-5513. DOI: 10.1063/1.478447  0.558
1999 Li J, Williams B, Cramer CJ, Truhlar DG. A class IV charge model for molecular excited states The Journal of Chemical Physics. 110: 724-733. DOI: 10.1063/1.478180  0.523
1999 Cramer CJ. 2,3-Didehydro-1,4-benzoquinone. A quantum thermochemical study Journal of the Chemical Society-Perkin Transactions 1. 2273-2283. DOI: 10.1039/A903116B  0.34
1999 Vondrak T, Cramer CJ, Zhu X. The Nature of Electronic Contact in Self-Assembled Monolayers for Molecular Electronics:  Evidence for Strong Coupling The Journal of Physical Chemistry B. 103: 8915-8919. DOI: 10.1021/Jp9916337  0.324
1999 Chuang Y, Radhakrishnan ML, Fast PL, Cramer CJ, Truhlar DG. Direct Dynamics for Free Radical Kinetics in Solution:  Solvent Effect on the Rate Constant for the Reaction of Methanol with Atomic Hydrogen The Journal of Physical Chemistry A. 103: 4893-4909. DOI: 10.1021/Jp990969D  0.775
1999 Nagan MC, Kerimo SS, Musier-Forsyth K, Cramer CJ. Wild-type RNA Microhelix(Ala) and 3:70 variants: Molecular dynamics analysis of local helical structure and tightly bound water Journal of the American Chemical Society. 121: 7310-7317. DOI: 10.1021/Ja9842565  0.75
1999 Li J, Zhu T, Hawkins GD, Winget P, Liotard DA, Cramer CJ, Truhlar DG. Extension of the platform of applicability of the SM5.42R universal solvation model Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 103: 9-63. DOI: 10.1007/S002140050513  0.738
1998 Zhu T, Li J, Hawkins GD, Cramer CJ, Truhlar DG. Density functional solvation model based on CM2 atomic charges The Journal of Chemical Physics. 109: 9117-9133. DOI: 10.1063/1.476521  0.564
1998 Li J, Worthington SE, Cramer CJ. Monoaza-analogs† of trimethylenemethane. Isoelectronic similarities and differences Journal of the Chemical Society-Perkin Transactions 1. 1045-1052. DOI: 10.1039/A706267B  0.323
1998 Squires RR, Cramer CJ. Electronic Interactions in Aryne Biradicals. Ab Initio Calculations of the Structures, Thermochemical Properties, and Singlet−Triplet Splittings of the Didehydronaphthalenes The Journal of Physical Chemistry A. 102: 9072-9081. DOI: 10.1021/Jp983449B  0.367
1998 Hawkins GD, Cramer CJ, Truhlar DG. Universal Quantum Mechanical Model for Solvation Free Energies Based on Gas-Phase Geometries The Journal of Physical Chemistry B. 102: 3257-3271. DOI: 10.1021/Jp973306+  0.546
1998 Li J, Zhu T, Cramer CJ, Truhlar DG. New Class IV Charge Model for Extracting Accurate Partial Charges from Wave Functions The Journal of Physical Chemistry A. 102: 1820-1831. DOI: 10.1021/Jp972682R  0.512
1998 Cramer CJ, Barrows SE. Quantum Chemical Characterization of Cycloaddition Reactions between the Hydroxyallyl Cation and Dienes of Varying Nucleophilicity† The Journal of Organic Chemistry. 63: 5523-5532. DOI: 10.1021/Jo9806005  0.341
1998 Hawkins GD, Liotard DA, Cramer CJ, Truhlar DG. omnisol:  Fast Prediction of Free Energies of Solvation and Partition Coefficients The Journal of Organic Chemistry. 63: 4305-4313. DOI: 10.1021/Jo980046Z  0.521
1998 Cramer CJ. Bergman, Aza-Bergman, and Protonated Aza-Bergman Cyclizations and Intermediate 2,5-Arynes:  Chemistry and Challenges to Computation Journal of the American Chemical Society. 120: 6261-6269. DOI: 10.1021/Ja9806579  0.364
1998 Chambers CC, Archibong EF, Jabalameli A, Sullivan RH, Giesen DJ, Cramer CJ, Truhlar DG. Quantum mechanical and 13C dynamic NMR study of 1,3-dimethylthiourea conformational isomerizations Journal of Molecular Structure: Theochem. 425: 61-68. DOI: 10.1016/S0166-1280(97)00137-1  0.566
1998 Li J, Hawkins GD, Cramer CJ, Truhlar DG. Universal reaction field model based on ab initio Hartree–Fock theory Chemical Physics Letters. 288: 293-298. DOI: 10.1016/S0009-2614(98)00194-8  0.566
1998 Cramer CJ, Debbert S. Heteroatomic substitution in aromatic σ biradicals: the six pyridynes Chemical Physics Letters. 287: 320-326. DOI: 10.1016/S0009-2614(98)00192-4  0.307
1998 Li J, Cramer CJ, Truhlar DG. MIDI! basis set for silicon, bromine, and iodine Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 99: 192-196. DOI: 10.1007/S002140050323  0.507
1998 Patterson EV, Cramer CJ. Molecular orbital calculations on the P?S bond cleavage step in the hydroperoxidolysis of nerve agent VX Journal of Physical Organic Chemistry. 11: 232-240. DOI: 10.1002/(Sici)1099-1395(199804)11:4<232::Aid-Poc984>3.0.Co;2-A  0.369
1998 Chuang Y, Cramer CJ, Truhlar DG. The interface of electronic structure and dynamics for reactions in solution International Journal of Quantum Chemistry. 70: 887-896. DOI: 10.1002/(Sici)1097-461X(1998)70:4/5<887::Aid-Qua34>3.0.Co;2-W  0.639
1998 Barrows SE, Storer JW, Cramer CJ, French AD, Truhlar DG. Factors controlling relative stability of anomers and hydroxymethyl conformers of glucopyranose Journal of Computational Chemistry. 19: 1111-1129. DOI: 10.1002/(Sici)1096-987X(19980730)19:10<1111::Aid-Jcc1>3.0.Co;2-P  0.545
1997 Hawkins G, Cramer C, Truhlar D. New methods for potential functions for simulating biological molecules Journal De Chimie Physique. 94: 1448-1481. DOI: 10.1051/jcp/1997941448  0.396
1997 Cramer CJ, Squires RR. Prediction of Singlet−Triplet Splittings for Aryne Biradicals from1H Hyperfine Interactions in Aryl Radicals The Journal of Physical Chemistry A. 101: 9191-9194. DOI: 10.1021/Jp973119B  0.324
1997 Giesen DJ, Chambers CC, Cramer CJ, Truhlar DG. What Controls Partitioning of the Nucleic Acid Bases between Chloroform and Water? The Journal of Physical Chemistry B. 101: 5084-5088. DOI: 10.1021/Jp971229C  0.513
1997 Hawkins GD, Cramer CJ, Truhlar DG. Parametrized Model for Aqueous Free Energies of Solvation Using Geometry-Dependent Atomic Surface Tensions with Implicit Electrostatics The Journal of Physical Chemistry B. 101: 7147-7157. DOI: 10.1021/Jp971035X  0.521
1997 Giesen DJ, Chambers CC, Cramer CJ, Truhlar DG. Solvation Model for Chloroform Based on Class IV Atomic Charges The Journal of Physical Chemistry B. 101: 2061-2069. DOI: 10.1021/Jp963080V  0.548
1997 Cramer CJ, Truhlar DG, Falvey DE. Singlet-triplet splittings and 1,2-hydrogen shift barriers for methylphenylborenide, methylphenylcarbene, and methylphenylnitrenium in the gas phase and solution. What a difference a charge makes Journal of the American Chemical Society. 119: 12338-12342. DOI: 10.1021/Ja9723390  0.544
1997 Cramer CJ, Gladfelter WL. Ab Initio Characterization of [H3N·BH3]2, [H3N·AlH3]2, and [H3N·GaH3]2 Inorganic Chemistry. 36: 5358-5362. DOI: 10.1021/Ic970211D  0.377
1997 Cramer CJ, Falvey DE. Computational prediction of a ground-state triplet arylnitrenium ion and a possible ground-state triplet silylene Tetrahedron Letters. 38: 1515-1518. DOI: 10.1016/S0040-4039(97)00126-3  0.305
1997 Cramer CJ, Nash JJ, Squires RR. A reinvestigation of singlet benzyne thermochemistry predicted by CASPT2, coupled-cluster and density functional calculations Chemical Physics Letters. 277: 311-320. DOI: 10.1016/S0009-2614(97)00855-5  0.342
1997 Cramer CJ, Truhlar DG, French AD. Exo-anomeric effects on energies and geometries of different conformations of glucose and related systems in the gas phase and aqueous solution Carbohydrate Research. 298: 1-14. DOI: 10.1016/S0008-6215(96)00297-2  0.533
1997 Giesen DJ, Hawkins GD, Liotard DA, Cramer CJ, Truhlar DG. A universal model for the quantum mechanical calculation of free energies of solvation in non-aqueous solvents Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 98: 85-109. DOI: 10.1007/S002140050283  0.551
1996 Giesen DJ, Gu MZ, Cramer CJ, Truhlar DG. A Universal Organic Solvation Model. The Journal of Organic Chemistry. 61: 8720-8721. PMID 11667839 DOI: 10.1021/Jo9617427  0.49
1996 Britton D, Cramer CJ. Structures of four o-nitrobenzonitriles Acta Crystallographica Section B Structural Science. 52: 344-351. DOI: 10.1107/S0108768195010500  0.319
1996 Hawkins GD, Cramer CJ, Truhlar DG. Parametrized Models of Aqueous Free Energies of Solvation Based on Pairwise Descreening of Solute Atomic Charges from a Dielectric Medium The Journal of Physical Chemistry. 100: 19824-19839. DOI: 10.1021/Jp961710N  0.531
1996 Chambers CC, Hawkins GD, Cramer CJ, Truhlar DG. Model for Aqueous Solvation Based on Class IV Atomic Charges and First Solvation Shell Effects The Journal of Physical Chemistry. 100: 16385-16398. DOI: 10.1021/Jp9610776  0.558
1996 Cramer CJ, Smith BA, Tolman WB. Ab initio characterization of the isomerism between the μ-η2:η2-peroxo- and bis(μ-oxo)dicopper cores Journal of the American Chemical Society. 118: 11283-11287. DOI: 10.1021/Ja962455N  0.57
1996 Mahapatra S, Halfen JA, Wilkinson EC, Pan G, Wang X, Young VG, Cramer CJ, Que L, Tolman WB. Structural, spectroscopic, and theoretical characterization of bis(μ-oxo)dicopper complexes, novel intermediates in copper-mediated dioxygen activation Journal of the American Chemical Society. 118: 11555-11574. DOI: 10.1021/Ja962305C  0.53
1996 Smith BA, Cramer CJ. How Do Different Fluorine Substitution Patterns Affect the Electronic State Energies of Phenylnitrene? Journal of the American Chemical Society. 118: 5490-5491. DOI: 10.1021/Ja960687G  0.362
1996 Barrows SE, Cramer CJ, Truhlar DG, Elovitz MS, Weber EJ. Factors Controlling Regioselectivity in the Reduction of Polynitroaromatics in Aqueous Solution Environmental Science & Technology. 30: 3028-3038. DOI: 10.1021/Es960004X  0.543
1996 Chambers CC, Archibong EF, Mazhari SM, Jabalameli A, Zubkowski JD, Sullivan RH, Valente EJ, Cramer CJ, Truhlar DG. Quantum chemical conformational analysis and X-ray structure of 4-methyl-3-thiosemicarbazide Journal of Molecular Structure: Theochem. 388: 161-167. DOI: 10.1016/S0166-1280(96)80029-7  0.542
1996 Parasuk V, Cramer CJ. Multireference configuration interaction and second-order perturbation theory calculations for the 1 3A″, 1 1A″, and 1 1A′ electronic states of vinylnitrene and vinylphosphinidene Chemical Physics Letters. 260: 7-14. DOI: 10.1016/0009-2614(96)00865-2  0.35
1996 Easton RE, Giesen DJ, Welch A, Cramer CJ, Truhlar DG. The MIDI! basis set for quantum mechanical calculations of molecular geometries and partial charges Theoretica Chimica Acta. 93: 281-301. DOI: 10.1007/Bf01127507  0.541
1995 Storer JW, Giesen DJ, Cramer CJ, Truhlar DG. Class IV charge models: a new semiempirical approach in quantum chemistry. Journal of Computer-Aided Molecular Design. 9: 87-110. PMID 7751872 DOI: 10.1007/Bf00117280  0.542
1995 Mahapatra S, Halfen JA, Wilkinson EC, Pan G, Cramer CJ, Que L, Tolman WB. A new intermediate in copper dioxygen chemistry: Breaking the O-O bond to form a {Cu2(μ-O)2}2+ core Journal of the American Chemical Society. 117: 8865-8866. DOI: 10.1021/Ja00139A026  0.528
1995 Giesen DJ, Storer JW, Cramer CJ, Truhlar DG. General Semiempirical Quantum Mechanical Solvation Model for Nonpolar Solvation Free Energies. n-Hexadecane Journal of the American Chemical Society. 117: 1057-1068. DOI: 10.1021/Ja00108A023  0.503
1995 Giesen DJ, Cramer CJ, Truhlar DG. A Semiempirical Quantum Mechanical Solvation Model for Solvation Free Energies in All Alkane Solvents The Journal of Physical Chemistry. 99: 7137-7146. DOI: 10.1021/J100018A055  0.503
1995 Lowrey AH, Cramer CJ, Urban JJ, Famini GR. Quantum chemical descriptors for linear solvation energy relationships Computational Biology and Chemistry. 19: 209-215. DOI: 10.1016/0097-8485(94)00058-M  0.322
1995 Hawkins GD, Cramer CJ, Truhlar DG. Pairwise solute descreening of solute charges from a dielectric medium Chemical Physics Letters. 246: 122-129. DOI: 10.1016/0009-2614(95)01082-K  0.55
1995 Barrows SE, Dulles FJ, Cramer CJ, French AD, Truhlar DG. Relative stability of alternative chair forms and hydroxymethyl conformations of β-d-glucopyranose Carbohydrate Research. 276: 219-251. DOI: 10.1016/0008-6215(95)00175-S  0.562
1995 Liotard DA, Hawkins GD, Lynch GC, Cramer CJ, Truhlar DG. Improved methods for semiempirical solvation models Journal of Computational Chemistry. 16: 422-440. DOI: 10.1002/Jcc.540160405  0.512
1994 Cramer CJ, Hawkins GD, Truhlar DG, Thomas H, Cáceres C, Blanco M, Fierro JLG, Agudo AL. Corrigenda J. Chem. Soc., Faraday Trans.. 90: 3203-3203. DOI: 10.1039/Ft9949003203  0.484
1994 Cramer CJ, Truhlar DG. Quantum Chemical Conformational Analysis of 1,2-Ethanediol: Correlation and Solvation Effects on the Tendency To Form Internal Hydrogen Bonds in the Gas Phase and in Aqueous Solution Journal of the American Chemical Society. 116: 3892-3900. DOI: 10.1021/Ja00088A027  0.5
1994 Cramer CJ, Denmark SE, Miller PC, Dorow RL, Swiss KA, Wilson SR. Structure and Dynamics of Phosphorus(V)-Stabilized Carbanions: A Comparison of Theoretical, Crystallographic, and Solution Structures Journal of the American Chemical Society. 116: 2437-2447. DOI: 10.1021/Ja00085A026  0.438
1994 Cramer CJ, Gustafson SM. Ab initio conformational and stereopermutational analysis of dihydroxyphosphoranyl, H2P(OH)2 Journal of the American Chemical Society. 116: 723-734. DOI: 10.1021/Ja00081A038  0.324
1994 Giesen DJ, Cramer CJ, Truhlar DG. Entropic Contributions to Free Energies of Solvation The Journal of Physical Chemistry. 98: 4141-4147. DOI: 10.1021/J100066A038  0.508
1994 Cramer CJ, Dulles FJ, Storer JW, Worthington SE. Full valence complete active space SCF, multireference CI, and density functional calculations of 1A1—3B1 singlet—triplet gaps for the valence-isoelectronic series BH-2, CH2, NH+2, AlH-2, SiH2, PH+2, GaH-2, GeH2, and AsH+2 Chemical Physics Letters. 218: 387-394. DOI: 10.1016/0009-2614(94)00030-1  0.32
1993 Cramer CJ, Truhlar DG. AM1-SM2 and PM3-SM3 parameterized SCF solvation models for free energies in aqueous solution. Journal of Computer-Aided Molecular Design. 6: 629-66. PMID 1291630 DOI: 10.1007/Bf00126219  0.531
1993 Ruggiero CE, Carrier SM, Antholine WE, Whittaker JW, Cramer CJ, Tolman WB. Synthesis and structural and spectroscopic characterization of mononuclear copper nitrosyl complexes: models for nitric oxide adducts of copper proteins and copper-exchanged zeolites Journal of the American Chemical Society. 115: 11285-11298. DOI: 10.1021/Ja00077A030  0.498
1993 Cramer CJ, Truhlar DG. Correlation and solvation effects on heterocyclic equilibria in aqueous solution Journal of the American Chemical Society. 115: 8810-8817. DOI: 10.1021/Ja00072A039  0.54
1993 Cramer CJ, Truhlar DG. Quantum chemical conformational analysis of glucose in aqueous solution Journal of the American Chemical Society. 115: 5745-5753. DOI: 10.1021/Ja00066A046  0.543
1993 Cramer CJ. Where is the unpaired electron in the phosphoranyl radicals H3PS− and H3PSH? Chemical Physics Letters. 202: 297-302. DOI: 10.1016/0009-2614(93)85281-R  0.31
1992 Cramer CJ, Truhlar DG. What causes aqueous acceleration of the Claisen rearrangement? Journal of the American Chemical Society. 114: 8794-8799. DOI: 10.1021/Ja00049A007  0.543
1992 Urban JJ, Cramer CJ, Famini GR. A computational study of solvent effects on the conformation of dopamine Journal of the American Chemical Society. 114: 8226-8231. DOI: 10.1021/Ja00047A037  0.305
1992 Favley DE, Cramer CJ. Aryl- and alkylnitrenium ions: singlet-triplet gaps via AB initio and semi-empirical methods Tetrahedron Letters. 33: 1705-1708. DOI: 10.1016/S0040-4039(00)91711-8  0.313
1992 Cramer CJ, Truhlar DG. Polarization of the nucleic acid bases in aqueous solution Chemical Physics Letters. 198: 74-80. DOI: 10.1016/0009-2614(92)90051-N  0.525
1992 Cramer CJ, Truhlar DG. PM3-SM3: A general parameterization for including aqueous solvation effects in the PM3 molecular orbital model Journal of Computational Chemistry. 13: 1089-1097. DOI: 10.1002/Jcc.540130907  0.553
1991 Cramer CJ, Truhlar DG. General parameterized SCF model for free energies of solvation in aqueous solution [Erratum to document cited in CA115(20):216293p] Journal of the American Chemical Society. 113: 9901-9901. DOI: 10.1021/Ja00026A055  0.485
1991 Cramer CJ, Truhlar DG. Molecular orbital theory calculations of aqueous solvation effects on chemical equilibria [Erratum to document cited in CA115(19):207215n] Journal of the American Chemical Society. 113: 9901-9901. DOI: 10.1021/Ja00026A053  0.504
1991 Cramer CJ, Truhlar DG. Molecular orbital theory calculations of aqueous solvation effects on chemical equilibria Journal of the American Chemical Society. 113: 8552-8554. DOI: 10.1021/Ja00022A069  0.518
1991 Cramer CJ, Truhlar DG. General parameterized SCF model for free energies of solvation in aqueous solution Journal of the American Chemical Society. 113: 8305-8311. DOI: 10.1021/Ja00022A017  0.567
1991 Cramer CJ. Calculation of the electronic structures and spectra of several organic and inorganic radicals containing aluminum Journal of Molecular Structure: Theochem. 235: 243-262. DOI: 10.1016/0166-1280(91)85104-F  0.315
1990 Denmark SE, Cramer CJ. The theoretical structures of neutral, anionic, and lithiated P-allylphosphonic diamide The Journal of Organic Chemistry. 55: 1806-1813. DOI: 10.1021/Jo00293A026  0.416
1990 Denmark SE, Moon Y, Cramer CJ, Dappen MS, Senanayake C. Intramolecular [4+2]-cycloadditions of nitroalkenes with olefins. 2 Tetrahedron. 46: 7373-7392. DOI: 10.1016/S0040-4020(01)89054-2  0.45
1990 Cramer CJ, Famini GR. Computational studies of open-shell phosphorus oxyacids. Cheletropic reaction of PO2 with H2 Chemical Physics Letters. 169: 405-409. DOI: 10.1016/0009-2614(90)87067-2  0.35
1987 Denmark SE, Cramer CJ, Dappen MS. Intramolecular [4 + 2]-cycloadditions of vinylnitrosonium cations with olefins The Journal of Organic Chemistry. 52: 877-887. DOI: 10.1021/Jo00381A028  0.416
1987 Cramer CJ, Dykstra CE, Denmark SE. An AB initio study of the [1,2] proton transfer from phosphine oxide to phosphinic acid Chemical Physics Letters. 136: 17-21. DOI: 10.1016/0009-2614(87)87290-1  0.502
1987 DENMARK SE, CRAMER CJ, DAPPEN MS. ChemInform Abstract: Intramolecular (4+2)-Cycloadditions of Vinylnitrosonium Cations with Olefins. Cheminform. 18. DOI: 10.1002/chin.198741106  0.387
1987 DENMARK SE, CRAMER CJ, STERNBERG JA. ChemInform Abstract: Intermolecular (4 + 2)-Cycloadditions of Nitroalkenes with Cyclic Olefins. Transformations of Cyclic Nitronates. Cheminform. 18. DOI: 10.1002/chin.198716245  0.333
1986 Denmark SE, Dappen MS, Cramer CJ. Intramolecular [4 + 2] cycloadditions of nitroalkenes with olefins Journal of the American Chemical Society. 108: 1306-1307. DOI: 10.1021/Ja00266A036  0.398
1986 Denmark SE, Cramer CJ, Sternberg JA. The stereostructures of [1,1′-bicyclohexyl]-2,2′-diones: A reassignment Tetrahedron Letters. 27: 3693-3696. DOI: 10.1016/S0040-4039(00)83855-1  0.424
1986 Denmark SE, Cramer CJ, Sternberg JA. Intermolecular [4 + 2]-Cycloadditions of Nitroalkenes with Cyclic Olefins. Transformations of Cyclic Nitronates Helvetica Chimica Acta. 69: 1971-1989. DOI: 10.1002/Hlca.19860690823  0.441
1986 DENMARK SE, CRAMER CJ, STERNBERG JA. ChemInform Abstract: The Stereostructures of [1,1′-Bicyclohexyl]-2,2′-diones: A Reassignment. Chemischer Informationsdienst. 17. DOI: 10.1002/chin.198650179  0.323
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